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[ CAS No. 1780-31-0 ] {[proInfo.proName]}

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Chemical Structure| 1780-31-0
Chemical Structure| 1780-31-0
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Product Details of [ 1780-31-0 ]

CAS No. :1780-31-0 MDL No. :MFCD00023197
Formula : C5H4Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :DQXNTSXKIUZJJS-UHFFFAOYSA-N
M.W : 163.00 Pubchem ID :74508
Synonyms :

Calculated chemistry of [ 1780-31-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.02
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.199 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.343 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.0892 mg/ml ; 0.000547 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 1780-31-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Applications of [ 1780-31-0 ]

2,4-Dichloro-5-methylpyrimidine (CAS: 1780-31-0) can be used in the preparation of Fedratinib (SAR302503, TG101348) (CAS: 936091-26-8). Fedratinib, also known as SAR302503 and TG101348, is a tyrosine kinase inhibitor utilized in the treatment of intermediate-2 and high-risk primary and secondary myelofibrosis.

Application In Synthesis of [ 1780-31-0 ]

* 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 [ 1780-31-0 ]

[ 1780-31-0 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 1780-31-0 ]
  • [ 2905-56-8 ]
  • [ 141924-02-9 ]
  • 2
  • [ 1780-31-0 ]
  • [ 4401-71-2 ]
  • 3
  • [ 1780-31-0 ]
  • [ 338454-45-8 ]
  • [ 1138472-91-9 ]
YieldReaction ConditionsOperation in experiment
22% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; N,N-dimethyl-formamide; at 140℃; for 0.25h;sealed tube; microwave irradiation; [0163] To a microwave reaction tube was charged with 2,4-dichloro-5-methyl-pyrimidine (0.50 g, 3.1 mmol), <strong>[338454-45-8]5-hydroxymethylthiophene-2-boronic acid</strong> (0.60 g, 3.8 mmol) and Pd(PPh3 )4 (0.20 g, 0.17 mmol). DMF (6 mL) was added to the above mixture followed by aqueous sodium carbonate (2 M; 3.0 mL, 6.0 mmol). The reaction tube was sealed and the suspension irradiated with microwave at 140 0C for 15 min. After cooling to room temperature, the mixture was filtered and the filtered solid washed with DCM. The filtrate was concentrated and the residue purified by column chromatography on silica gel (hexanes to 70% EtOAc/hexanes) to afford the title compound as an off white solid (0.16 g, 22%). MS (ES+): m/z 241 (M+H)+
  • 4
  • [ 1780-31-0 ]
  • [ 850568-67-1 ]
  • [ 1341200-65-4 ]
  • 5
  • [ 1780-31-0 ]
  • [ 850568-67-1 ]
  • [ 1341200-41-6 ]
  • 6
  • [ 1780-31-0 ]
  • [ 85290-78-4 ]
  • [ 1448307-68-3 ]
YieldReaction ConditionsOperation in experiment
61% With potassium carbonate; In acetonitrile; at 80℃; for 3h; To a solution of ethyl 3-methyl-iH-pyrazole-4-carboxylate (4.7 g, 30.6 mmol) in acetonitrile were added potassium carbonate (10.6 g, 75.0 mmol) and 2,4-dichloro- 5-methylyrimidine (5.0 g, 30.6 mmol) at room temperature. The resulting suspension was heated at 80 C for 3 hours with monitoring a reaction with LC-MS or thin layer chromatography (TLC). Volatiles were partially removed and the residue was extracted with ethyl acetate. The collected organic layer was washed with brine, dried over anhydrous sodium sulfate and then concentrated in vacuo. The resulting solid was recrystallized in a mixture of heptanes and ethyl acetate to afford the desired intermediate 5 as a pale yellow solid (5.2 g, 61 %); MS (ESI) mJz 281 [M+H]+.
  • 8
  • [ 1780-31-0 ]
  • [ 5369-19-7 ]
  • [ 936092-60-3 ]
YieldReaction ConditionsOperation in experiment
67% With N-ethyl-N,N-diisopropylamine; In ethanol; for 24h;Reflux; 2-Chloro-^4-[3-(1 -dimethylethyl)phenyl]-5-methylpyrimidin-4-amine (SG2-013): A solution of 2,4-dichloro-5-methylpyrimidine (0.500 g), 3-(tert-butyl)aniline (0.458 mg), and DIPEA (3.21 mL) in EtOH (2.5 mL) was heated at reflux for 24 h. The mixture was concentrated under reduced pressure. The resulting residue was dissolved in EtOAc (25 mL), washed with water (2 x 25 mL) and brine (25 mL). The organic layer was dried ( a2S04) and concentrated under reduced pressure to give the title compound as an off-white solid (0.564 g, 67percent). Mp: 174-175 °C. NMR (400 MHz, DMSO-): delta 8.80 (s, IH, reduced by 50percent on D2O shake), 8.01 (s, IH), 7.65 (t, J= 1.9 Hz, IH), 7.47 (ddd, J= 7.8, 1.9, 1.0 Hz, IH), 7.26 (t, J= 7.8 Hz, IH), 7.12 (ddd, J= 7.8, 1.9, 1.0 Hz, IH), 2.15 (s, 3H), 1.27 (s, 9H). HPLC-MS (ESI+): m/z 278.1 [40percent, (M37C1+H)+], 276.1 [100percent, (M35C1+H)+].
67% With N-ethyl-N,N-diisopropylamine; In ethanol; for 24h;Reflux; A solution of 2,4-dichloro-5-methylpyrimidine (0.500 g), 3-(i
  • 9
  • [ 1780-31-0 ]
  • [ 214360-60-8 ]
  • [ 945756-15-0 ]
YieldReaction ConditionsOperation in experiment
100% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In water; acetonitrile; for 18h;Reflux; Inert atmosphere; General procedure: A RBF was charged with 2, 4-dichloropyrimindine (784mg, 5.2mmol, 1 equiv.), compound 48 (1.5g, 5.74 mmol, 1.1 equiv.), Pd(PPh3)4 (250mg, 0.226mmol, 0.05 equiv.) and sodium carbonate (991mg, 9.36mmol, 1.8 equiv.) MeCN: H2O (9: 1, 40mL) were added into the RBF and the reaction mixture was degassed under N2, stirred and refluxed overnight under N2. The reaction was cooled, and the reaction mixture was concentrated under vacuum. EA and water were added for extraction. By collecting the organic layer and evaporating solvent, a light yellow crude product was obtained, which was purified using flash chromatography (elution system - EA/Hexane=1: 1 to MeOH/EA=2: 98) to give 5 a light yellow solid (1.25g, 97%).
  • 10
  • [ 1780-31-0 ]
  • [ 133773-29-2 ]
  • (R)-2-chloro-N-(1-(2,4-dichlorophenyl)ethyl)-5-methylpyrimidin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% With triethylamine; In acetonitrile; at 20℃; 2,4-dichloro-5-methylpyrimidine (2.00 g, 12.3 mmol) was added to a solution of <strong>[133773-29-2](1R)-1-(2,4-dichlorophenyl)ethanamine</strong> (2.33 g, 12.3 mmol) and triethylamine (2.57 mL, 18.4 mmol) in acetonitrile (40.0 mL) and the mixture was stirred at room temperature overnight. The mixture was evaporated then loaded onto silica gel using 5 mL of (0596) dichloromethane, and the crude product was purified by flash column chromatography (0- 60% EtOAc/hexanes) yielding (R)-2-chloro-N-(1-(2,4-dichlorophenyl)ethyl)-5- methylpyrimidin-4-amine (1.20 g, 31% yield). [M+H] = 315.9
  • 11
  • [ 1780-31-0 ]
  • [ 133773-29-2 ]
  • (1R,3s)-3-((R)-3-(1-(4-(((R)-1-(2,4-dichlorophenyl)ethyl)amino)-5-methylpyrimidin-2-yl)azetidin-3-yl)piperidin-1-yl)-1-methylcyclobutane-1-carboxylic acid trifluoroacetic acid salt [ No CAS ]
  • 12
  • [ 67-56-1 ]
  • [ 1780-31-0 ]
  • [ 124-41-4 ]
  • [ 135292-35-2 ]
YieldReaction ConditionsOperation in experiment
74% at 20.0℃; for 12.0h; To a solution of 2,4-dichloro-5-methylpyrimidine (12.8 g, 80 mmol, 1 equiv) in MeOH (30 mL) was added NaOMe (5 mol/L in MeOH, 14.8 mL, 74 mmol, 0.9 equiv) dropwise. The reaction mixture was stirred at room temperature for 12 hours and concentrated. The residue was charged with H2O (30 mL) and extracted with DCM (3 * 80 mL). The combined organic phase were washed with brine (30 mL), dried over anhydrous Na2S04 and concentrated in vacuo. The residue was purified by flash column chromatography on silica gel (eluted with PE/EtOAc = 100/1) to afford the title compound 2-chloro-4- methoxy-5-methylpyrimidine as a white solid (9.3 g, 74% yield). LC-MS: m/z 159.1 (M+H)+.
62% for 20.0h; 5.4M Sodium methoxide in MeOH (1.14 mL) was added to a suspension of 2,4-dichloro-5-methylpyrimidine (1.0 g, 6.1 mmol) in MeOH (20 mL) and the reaction stirred for 20 h. The mixture was concentrated and the residue partitioned between EtOAc and water. The aqueous layer was extracted into EtOAc (x3), the combined organics washed with brine, dried (MgSO4) and concentrated. The residue was purified by Biotage Isolera chromatography (silica gel, eluting with 0-50% EtOAc in heptane to yield 600 mg (62% yield) of the title compound as a white solid. 1H NMR (500 MHz, CDCl3) d 8.10 (s, 1H), 4.03 (s, 3H), 2.12 (d, J = 0.7 Hz, 3H). LCMS (Analytical Method D) Rt= 1.00, MS (ESIpos): m/z= 158.9 [M+H]+.
  • 13
  • [ 1780-31-0 ]
  • [ 145901-11-7 ]
  • N-(2-chloro-5-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With N-ethyl-N,N-diisopropylamine; In isopropyl alcohol;Reflux; General procedure: A mixture of substituted 2,4-dichloropyrimidine (1.0 equiv.), and substituted aniline (1.0-1.05 equiv.), and DIPEA (1.2 equiv.) in isopropanol (0.1 M) was stirred and heated at reflux. The reaction time, work-up, and product isolation procedure are described below.
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