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[ CAS No. 514854-13-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 514854-13-8
Chemical Structure| 514854-13-8
Structure of 514854-13-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 514854-13-8 ]

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Product Details of [ 514854-13-8 ]

CAS No. :514854-13-8 MDL No. :MFCD11655943
Formula : C6H9IN4 Boiling Point : -
Linear Structure Formula :- InChI Key :USTNJKBQOYRJSF-UHFFFAOYSA-N
M.W : 264.07 Pubchem ID :11254067
Synonyms :

Calculated chemistry of [ 514854-13-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.33
TPSA : 77.82 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.962 mg/ml ; 0.00364 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.62 mg/ml ; 0.00613 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.553 mg/ml ; 0.00209 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.23

Safety of [ 514854-13-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 514854-13-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 514854-13-8 ]

[ 514854-13-8 ] Synthesis Path-Downstream   1~18

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  • [ 5734-67-8 ]
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  • [ 144104-59-6 ]
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  • [ 861103-12-0 ]
YieldReaction ConditionsOperation in experiment
70.1% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In toluene; at 100℃; for 2.0h; The reaction mixture of <strong>[514854-13-8]6-ethyl-5-iodo-pyrimidine-2,4-diamine</strong> (60 mg, 0.23 mmol), 5-indolylboronic acid (41 mg, 0.25 mmol), tetrakis,(triphenyl-phosphine)-palladium (13 mg, 5%), Na2CO3 and toluene (2 ml) in a sealed tube was heated at 100 C. for 2 hours, and then the solvent was removed by evaporator and the residue was purified by reverse phase HPLC (070% CH3CN in aq. NH4OAc) providing the title compound (40 mg, 70.1%). 1H NMR (300 MHz, DMSO-d6) delta 11.13 (s, 1H), 7.45 (d, J=9.0 Hz, 1H), 7.36 (t, J=3.0 Hz, 1H), 7.33 (d, J=3.0 Hz, 1H), 6.86 (dd, J1=9.0 Hz, J2=3.0 Hz, 1H), 5.77 (s, 2H), 5.29 (s, 2H), 2.13 (q, J=7.5 Hz, 2H), 0.95 (t, J=7.5 Hz, 3H). MS (ESI) positive ion 254 (M+H)+; negative ion 252 (M-H)-.
  • 4
  • [ 931103-01-4 ]
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  • [ 1088496-63-2 ]
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  • [ 1088496-64-3 ]
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  • [ 10147-11-2 ]
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  • 3-(2,5-dimethoxyphenyl)prop-1-yne [ No CAS ]
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  • [ 1088496-61-0 ]
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  • [ 1252013-89-0 ]
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  • [ 1252013-80-1 ]
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  • [ 1252013-91-4 ]
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  • [ 1252013-82-3 ]
  • 10
  • [ 1424869-74-8 ]
  • [ 514854-13-8 ]
  • [ 1424869-57-7 ]
YieldReaction ConditionsOperation in experiment
75% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 65℃; for 12.0h;Inert atmosphere; To an oven-dried 8 mL screw cap vial was added ethyl-iodopyrimidine (0.060 g, 0.27 mmol), freshly purified CuI (0.009g, 0.045 mmol, 20mol%), and Pd(PPh3)2Cl2 (0.016 mg, 0.027 mmol, 10mol%). Degassed (argon purge) anhydrous DMF (0.5 mL) was added followed by alkyne 10 (0.093 g, 0.340 mmol) as a solution in DMF (0.5 mL). Degassed (argon purge) anhydrous triethylamine was added (1 mL), and the mixture was degassed once using the freeze/pump/thaw method. The vial was sealed under argon and heated at 65 C for 12 hrs. After the mixture was cooled, the orange solution was concentrated and the product was purified by flash chromatography (SiO2 6 g, 2% MeOH/CHCl2) followed by reverse phase flash chromatography (NH2 capped SiO2, CHCl2) to afford coupled pyrimidine 12 as a pale solid (0.07 g, 75%). 1H NMR (500 MHz, CDCl3) delta 9.30 (s, 1H), 8.48 (d, J = 5.97 Hz, 1H), 7.99 (dt, J = 3.62, 7.22 Hz, 1H), 7.74 (d, J = 6.00 Hz, 1H), 7.66 (m, 2H), 7.08 (s, 1H), 7.06 (m, 1H), 6.91 (m, 1H), 5.19 (bs, 2H), 4.96 (bs, 2H), 3.97 (s, 2H), 3.87 (s, 3H), 2.68 (q, J = 7.60 Hz, 2H), 1.18 (t, J = 7.61 Hz, 3H); 13C NMR (125 MHz, CDCl3) delta 173.04, 164.33, 159.96, 152.88, 143.40, 140.67, 138.83, 138.63, 134.04, 130.70, 128.90, 127.36, 126.76, 121.80, 118.42, 113.93, 112.86, 96.04, 75.71, 55.43, 29.69, 29.46, 26.29, 12.55; HRMS (DART, MH+) m/z 410.2001 (calculated for C25H24N5O, 410.1984).
  • 11
  • [ 1424869-76-0 ]
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  • [ 1424869-59-9 ]
YieldReaction ConditionsOperation in experiment
82% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 65℃; for 12.0h;Inert atmosphere; According to general Sonogashira coupling procedure ethyl-iodopyrimidine (0.050 g, 0.19 mmol), CuI (0.016g, 0.083 mmol, 20mol%), Pd(PPh3)2Cl2 (0.029 g, 0.041mmol, 10mol%) and alkyne 11 (0.081 g, 0.286 mmol) were reacted in DMF/Et3N (1ml each) at 65C for 12 hrs. After the mixture was cooled, the dark brown solution was concentrated and the product was purified by flash chromatography (SiO2 5 g, 2% MeOH/CHCl2) followed by reverse phase flash chromatography (NH2 capped SiO2, CHCl2) to afford coupled pyrimidine 13 as a pale solid (0.066 g, 82%). 1H NMR (500 MHz, CDCl3) delta 9.30 (s, 1H), 8.48 (d, J = 5.96 Hz, 1H), 8.02 - 7.97 (m, 1H), 7.74 (d, J = 5.98 Hz, 1H), 7.66 (d, J = 7.28 Hz, 2H), 7.11 (s, 1H), 7.09 (s, 1H), 6.91 (s, 1H), 5.17 (bs, 2H), 4.96 (bs, 2H), 4.10 (q, J = 7.11 Hz, 1H), 3.87 (s, 3H), 2.68 (q, J = 7.60 Hz, 2H), 1.65 (d, J = 7.10 Hz, 3H), 1.18 (t, J = 7.60 Hz, 3H); 13C NMR (125 MHz, CDCl3) delta 164.21, 160.41, 159.92, 152.90, 145.17, 143.41, 140.66, 138.94, 134.05, 130.72, 128.91, 127.34, 126.76, 120.88, 118.42, 113.75, 112.02, 101.38, 90.49, 75.48, 55.43, 33.08, 29.51, 24.70, 14.06, 12.49; HRMS (DART, MH+) m/z 424.2148 (calculated for C26H26N5O, 424.2137).
  • 12
  • [ 1424869-85-1 ]
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  • [ 1424869-61-3 ]
YieldReaction ConditionsOperation in experiment
78% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 65℃; for 12.0h;Inert atmosphere; According to general Sonogashira coupling procedure ethyl-iodopyrimidine (0.070 g, 0.26 mmol), CuI (0.009g, 0.052 mmol, 20mol%), Pd(PPh3)2Cl2 (0.019 g, 0.026mmol, 10mol%) and alkyne 16 (0.110 g, 0.392 mmol) were reacted in DMF/Et3N ( 1ml each) at 65C for 12 hrs. After the mixture was cooled, the dark brown solution was concentrated and the product was purified by flash chromatography (SiO2 10 g, 2% MeOH/CHC2) followed by reverse phase flash chromatography (NH2 capped SiO2, CHCl2) to afford coupled pyrimidine 18 as a pale solid (0.078 g, 78%). 1H NMR (500 MHz, CDCl3) delta 7.14 (s, 1H), 7.10 (d, J = 2.15 Hz, 1H), 7.07 (dd, J = 2.21, 8.35 Hz, 1H), 6.96 - 6.94 (m, 1H), 6.91 (d, J = 8.35 Hz, 1H), 6.90 (d, J = 1.46 Hz, 1H), 4.28 (s, 4H), 3.90(s, 2H), 3.84(s, 3H), 2.71 (q, J = 7.60 Hz, 2H), 1.23 (t, J = 7.60 Hz, 3H); 13C NMR (125 MHz, CDCl3) delta 173.28, 164.39, 160.58, 160.19, 143.64, 143.35, 142.36, 138.64, 134.38, 120.13, 118.83, 117.52, 115.87, 111.96, 110.77, 96.23, 90.56, 75.60, 64.45, 64.40, 55.34, 29.57, 26.32, 12.62; HRMS (DART, MH+) m/z 417.1928 ( calculated for C24H25N4O3, 417.1927).
  • 13
  • [ 1424869-87-3 ]
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  • [ 1424869-63-5 ]
YieldReaction ConditionsOperation in experiment
80% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 65℃; for 12.0h;Inert atmosphere; According to general Sonogashira coupling procedure ethyl-iodopyrimidine (0.065 g, 0.25 mmol), CuI (0.009g, 0.049 mmol, 20mol%), Pd(PPh3)2Cl2 (0.017 g, 0.025mmol, 10mol%) and alkyne 17 (0.110 g, 0.374 mmol) were reacted in DMF/Et3N ( 1ml each) at 65C for 12 hrs. After the mixture was cooled, the dark brown solution was concentrated and the product was purified by flash chromatography (SiO2 10 g, 2% MeOH/CHC2) followed by reverse phase flash chromatography (NH2 capped SiO2, CHCl2) to afford coupled pyrimidine 19 as a pale solid (0.085 g, 80%). 1H NMR (500 MHz, CDCl3) delta 7.17 (s, 1H), 7.11 (d, J = 2.15 Hz, 1H), 7.07 (dd, J = 2.19, 8.34 Hz, 1H), 6.97 - 6.93 (m, 2H), 6.92 (d, J = 8.36 Hz, 1H), 5.19 (s, 2H), 4.96 (s, 2H), 4.29 (s, 4H), 4.05 (q, J = 7.06 Hz, 1H), 3.85 (s, 3H), 2.71 (q, J = 7.55 Hz, 2H), 1.61 d, J = 7.1Hz, 3H), 1.24 (t, J = 7.57 Hz, 3H); 13C NMR (125 MHz, CDCl3) delta 173.27, 164.26, 160.61, 160.16, 145.23, 143.63, 143.33, 142.40, 134.53, 120.15, 117.89, 117.52, 115.89, 111.15, 110.64, 101.55, 90.57, 75.40, 64.45, 64.41, 55.34, 33.14, 29.65, 24.71, 12.54; HRMS (DART, MH+) m/z 431.2093 (calculated for C25H27N4O3, 431.2083).
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  • [ 1569901-82-1 ]
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  • [ 1569901-83-2 ]
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  • [ 1569901-93-4 ]
  • 16
  • [ 1569901-84-3 ]
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  • [ 1569901-94-5 ]
YieldReaction ConditionsOperation in experiment
79% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 60℃; for 14.0h; According to the general Sonogahisra coupling procedure, ethyl-iodopyrimidine (0.036 g, 0.14 mmol), CuI (0.0075 g, 0.039 mmol, 21 mol %), Pd(PPh3)2Cl2 (0.009 g, 0.014 mmol, 10 mol %) and alkyne 20 (0.037 g, 0.15 mmol) were reacted in DMF/Et3N (0.5 mL each) at 60 C. for 14 h. After the mixture was cooled, dark reddish brown solution was concentrated and the product was purified by flash chromatography (SiO2, 5 g, 3% MeOH/CH2Cl2) to afford coupled pyrimidine 30 as a pale white powder (0.043 g, 79%) followed by reverse phase flash chromatography (NH2 capped SiO2, 3 g, 100% CH2Cl2, 1% MeOH/CH2Cl2) for biological evaluation: TLC Rf=0.06 (5% MeOH/CH2Cl2); mp 188.1-189.3 C.; 1H NMR (500 MHz, CDCl3) delta 7.52 (d, J=7.8 Hz, 1H), 7.42 (d, J=8.6 Hz, 2H), 7.11 (dd, J=7.9, 1.7 Hz, 1H), 7.01 (d, J=1.7 Hz, 1H), 6.90 (d, J=8.6 Hz, 2H), 5.31 (s, 2H), 4.99 (s, 2H), 4.40 (q, J=7.0 Hz, 1H), 3.89 (s, 3H), 2.72 (q, J=7.6 Hz, 2H), 1.53 (d, J=7.0 Hz, 3H), 1.24 (t, J=7.6 Hz, 3H); 13C NMR (125 MHz, CDCl3) delta 173.2, 164.4, 160.3, 156.5, 156.5, 141.4, 133.2, 129.9, 128.6, 128.0, 119.4, 116.1, 109.4, 102.9, 91.4, 73.9, 55.7, 29.7, 26.9, 22.9, 12.9; IR (neat cm-1) 3470, 3371, 3337, 3173, 2970, 2930, 2871, 2341, 1726, 1547, 1438, 1217, 1028, 813; HRMS (ESI, M++H) m/z 389.1963 (calculated for C23H25N4O2, 389.1972); HPLC (a) tR=6.8 mins, 99%, (b) tR=8.23 mins, 99%.
  • 17
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  • [ 1569901-86-5 ]
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  • [ 1569901-96-7 ]
YieldReaction ConditionsOperation in experiment
78% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 70℃; for 12.0h; According to the general Sonogahisra coupling procedure, ethyl-iodopyrimidine (0.056 g, 0.21 mmol), CuI (0.006 g, 0.031 mmol, 15 mol %), Pd(PPh3)2Cl2 (0.015 g, 0.021 mmol, 10 mol %) and alkyne 22 (0.084 g, 0.318 mmol) were reacted in DMF/Et3N (1 mL each) at 70 C. for 12 h. After the mixture was cooled, dark reddish brown solution was concentrated and the product was purified by flash chromatography (SiO2, 5 g, 2% MeOH/CHCl3) followed by reverse phase flash chromatography (NH2 capped SiO2, 3 g, 100% CH2Cl2, 1% MeOH/CH2Cl2) to afford coupled pyrimidine 32 as a pale white powder (0.065 g, 78%); TLC Rf=0.2 (5% MeOH/CH2Cl2); mp 130.9-133.1 C.; 1H NMR (500 MHz, CDCl3) delta 7.73-7.70 (m, 2H), 7.69-7.63 (m, 3H), 7.19 (dd, J=7.8, 1.7 Hz, 1H), 7.05 (d, J=1.7 Hz, 1H), 5.24 (s, 2H), 4.98 (s, 2H), 4.45 (q, J=7.0 Hz, 1H), 3.94 (s, 3H), 2.71 (q, J=7.6 Hz, 2H), 1.55 (d, J=7.0 Hz, 3H), 1.24 (t, J=7.6 Hz, 3H); 13C NMR (125 MHz, CDCl3) delta 173.4, 164.5, 160.8, 156.8, 145.7, 139.3, 132.8, 132.5, 128.5, 127.9, 119.9, 119.1, 111.1, 109.6, 101.9, 90.8, 74.8, 55.6, 29.8, 26.9, 23.0, 12.7; IR (neat cm-1) 3464, 3428, 3332, 3188, 3029, 2925, 2775, 2546, 1651, 1548, 1445, 1286, 1008, 735, 557; HRMS (DART, M++H) m/z 398.1983, (calculated for C24H24N5O, 398.1981); HPLC (a) tR=19.2 mins, 99.6%, (b) tR=17.5 mins, 99.5%.
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