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[ CAS No. 16490-02-1 ] {[proInfo.proName]}

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Chemical Structure| 16490-02-1
Chemical Structure| 16490-02-1
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Product Details of [ 16490-02-1 ]

CAS No. :16490-02-1 MDL No. :MFCD00094473
Formula : C6H4N2O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XIEOKRXVAACBHI-UHFFFAOYSA-N
M.W : 168.11 Pubchem ID :239360
Synonyms :

Calculated chemistry of [ 16490-02-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.95
TPSA : 100.38 ?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) : -7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.08
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : -0.13
Log Po/w (MLOGP) : -1.12
Log Po/w (SILICOS-IT) : -0.32
Consensus Log Po/w : -0.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.07
Solubility : 14.3 mg/ml ; 0.0851 mol/l
Class : Very soluble
Log S (Ali) : -1.58
Solubility : 4.46 mg/ml ; 0.0265 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 68.0 mg/ml ; 0.405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 16490-02-1 ]

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

Application In Synthesis of [ 16490-02-1 ]

* 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 [ 16490-02-1 ]

[ 16490-02-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1558-17-4 ]
  • [ 16490-02-1 ]
YieldReaction ConditionsOperation in experiment
Dimethyl pyrimidine-4,6-dicalpharboxylalphate (llalpha)To a heated solution (75C) of 4,6-dimethylpyrimidine (846 mg, 8.00 mmol) and NaOH (211 mg, 5.28 mmol) in water (3 mL) was added a solution OfKMnO4 (5.28 g in 25 mL water) overl5 min. The resulting mixture was stirred at 80C for 3 hrs. The hot solution was filtered hot and manganese dioxide washed with hot water (8 mL). The filtrate and washings were concentrated to 5 mL and acidified with cone. HCl to pH 2-3. After cooling, the precipitation was collected, yielding 591 mg of crude pyridine-4,6-dicarboxylic acid. The diacid was then dissolved in MeOH (15 mL) and cone. H2SO4 (1.5 mL) was added dropwise carefully. The mixture was refluxed for 24 hrs, cooled to room temperature and concentrated in vacuo. The resultant oily residue was neutralised with sat. NaHCO3 and extracted with EtOAc (3 x 30 mL). The combined organic extracts were washed with H2O (50 mL) and brine (5OmL), dried over Na2SO4, filtered and concentrated. The product was then purified by column chromatography (petroleum ether 40-60 : EtOAc 5 : 5 to 3 :7) yielding 311 mg (20%) of 11 a as a white solid.
  • 2
  • [ 16490-02-1 ]
  • [ 289-95-2 ]
  • 3
  • [ 16490-02-1 ]
  • [ 289-95-2 ]
  • [ 15719-64-9 ]
YieldReaction ConditionsOperation in experiment
Another embodiment of the invention are compounds selected from: ... Pyrimidine-4,6-dicarboxylic acid, bis-[(1,3-benzodioxol-5-ylmethyl)-amide]; Pyrimidine-4,6-dicarboxylic acid, bis-(4-methoxy-benzylamide); Pyrimidine-4,6-dicarboxylic acid, bis-(3-methoxy-benzylamide); Pyrimidine-4,6-dicarboxylic acid, bis-(4-carboxy-benzylamide); and Pyrimidine-4,6-dicarboxylic acid, bis-(4-carbomethoxy-benzylamide).
A compound selected from: ... Pyrimidine-4,6-dicarboxylic acid bis-(1,3-benzodioxol-5-ylmethyl) ester, Pyrimidine-4,6-dicarboxylic acid, bis-(4-chloro-benzylamide); Pyrimidine-4,6-dicarboxylic acid, bis-[(1,3-benzodioxol-5-ylmethyl)-amide], Pyrimidine-4,6-dicarboxylic acid bis-(4-methoxy-benzylamide), Pyrimidine-4,6-dicarboxylic acid, bis-(3-methoxy-benzylamide), Pyrimidine-4,6-dicarboxylic acid, bis-(4-carboxy-benzylamide), and Pyrimidine-4,6-dicarboxylic acid. bis-(4-carbomethoxy-benzylamide)
The combination according to Embodiment 50, wherein the compound of Formula IF is selected from: ... Pyrimidine-4,6-dicarboxylic acid, (4-carboxy-benzylamide), (4-methoxy-benzylamide); Pyrimidine-4,6-dicarboxylic acid, (4-carboxy-benzylamide), (3-methoxy-benzylamide); Pyrimidine-4,6-dicarboxylic acid, (4-carbomethoxy-benzylamide), (3-methoxy-benzylamide); Pyrimidine-4,6-dicarboxylic acid, (4-carboxy-benzylamide), (3-pyridylmethylamide); Pyrimidine-4,6-dicarboxylic acid, (4-carboxy-benzylamide), (3-thiophenemethylamide); Pyrimidine-4,6-dicarboxylic acid, (2,1,3-benzothiadiazol-5-ylmethyl) amide, [(1,3-benzodioxol-5-ylmethyl)-amide]; Pyrimidine-4,6-dicarboxylic acid, (2,1,3-benzooxadiazol-5-ylmethyl) amide, [(1,3-benzodioxol-5-ylmethyl)-amide]; Pyrimidine-4,6-dicarboxylic acid, (2,1,3-benzothiadiazol-5-ylmethyl) amide, (4-methoxy-benzylamide); ...
The combination according to Embodiment 50, wherein the compound of Formula IF is selected from: ... Pyrimidine-4,6-dicarboxylic acid, (4-carboxy-benzylamide), (4-methoxy-benzylamide); Pyrimidine-4,6-dicarboxylic acid, (4-carboxy-benzylamide), (3-methoxy-benzylamide); Pyrimidine-4,6-dicarboxylic acid, (4-carbomethoxy-benzylamide), (3-methoxy-benzylamide); Pyrimidine-4,6-dicarboxylic acid, (4-carboxy-benzylamide), (3-pyridylmethylamide); Pyrimidine-4,6-dicarboxylic acid, (4-carboxy-benzylamide), (3-thiophenemethylamide); Pyrimidine-4,6-dicarboxylic acid, (2,1,3-benzothiadiazol-5-ylmethyl) amide, [(1,3-benzodioxol-5-ylmethyl)-amide]; Pyrimidine-4,6-dicarboxylic acid, (2,1,3-benzooxadiazol-5-ylmethyl) amide, [(1,3-benzo ioxol-5-ylmethyl)-amide]; Pyrimidine-4,6-dicarboxylic acid, (2,1,3-benzothiadiazol-5-ylmethyl) amide, (4-methoxy-benzylamide); ...
With potassium permanganate; Intermediate 8: pyrimidine-4,6-dicarboxylic acidPrepared by the KMnO4 oxidation of 2,6-dimethylpyrimidine according to the procedure described in J. Chem. Soc. 525 (1959).

  • 5
  • [ 16490-02-1 ]
  • [ 63410-16-2 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; at 85℃; for 2h; 200mg(1.2 mmol) of <strong>[16490-02-1]pyrimidine-4,6-dicarboxylic acid</strong> were suspended in 0.3ml(4.1mmol) of thionyl chloride. This mixture was heated at 85C for 2h while being stirred. After it had been cooled down to room temperature, 2ml of absolute dichloromethane were added. The suspension was cooled down to 0C and 0.33ml(2.4mmol) of triethylamine was added. 861mg(5.4mmol) of 3-chloro-4-fluorobenzylamine were added while stirring vigorously. The mixture was then stirred for further 15 minutes. It was then diluted with 10ml of dichloromethane after which 10ml of water were added. After 5 minutes, the mixture was transferred into a separating funnel and the phases were separated. The organic phase was washed twice with saturated sodium chloride solution and then dried over magnesium sulfate. After filtration, the filtrate was concentrated under reduced pressure and the residue which was obtained in this way was dissolved in ethyl acetate. The product was crystallized from the solution by adding heptane. Beige-colored flakes were obtained and were dried under reduced pressure. Yield: 263mg (49%)
  • 6
  • [ 62501-45-5 ]
  • [ 16490-02-1 ]
  • 7
  • [ 4472-44-0 ]
  • [ 16490-02-1 ]
  • 8
  • [ 67-56-1 ]
  • [ 16490-02-1 ]
  • [ 6345-43-3 ]
YieldReaction ConditionsOperation in experiment
94.4% With hydrogenchloride; In water; at 65℃; for 3h;Heating / reflux; 10g (0.059 mol) of pyrimidine-4,6-dicarboxylic acid were suspended in 1.4 l of methanol, after which 10.93 ml (0.356 mol) of concentrated hydrochloric acid were added and the mixture was stirred under reflux (65C) for 3 hours (h). The reaction mixture was concentrated under reduced pressure after which the residue was taken up once again in methanol; the mixture was filtered and the resulting solution was concentrated.[0121] Yield 11.02 g (94.4%) MS (ES +): m/e = 197.20
79% With thionyl chloride; at 0℃; for 5h;Inert atmosphere; Reflux; SOCl2 (4.76 g, 4 mmol) was added to a solution of pyrimidine-4, 6-dicarboxylic acid (3.40 g, 2 mmol) in MeOH (250 mL) at 0C. The mixture was heated under reflux and stirred for 5 h. After cooling to room temperature, the mixture was concentrated in vacuo. The residue was diluted with saturated aqueous NaHC03 (100 mL), and extracted with EtOAc (100 mL>
With sulfuric acid; for 24h;Reflux; Dimethyl pyrimidine-4,6-dicalpharboxylalphate (llalpha)To a heated solution (75C) of 4,6-dimethylpyrimidine (846 mg, 8.00 mmol) and NaOH (211 mg, 5.28 mmol) in water (3 mL) was added a solution OfKMnO4 (5.28 g in 25 mL water) overl5 min. The resulting mixture was stirred at 80C for 3 hrs. The hot solution was filtered hot and manganese dioxide washed with hot water (8 mL). The filtrate and washings were concentrated to 5 mL and acidified with cone. HCl to pH 2-3. After cooling, the precipitation was collected, yielding 591 mg of crude pyridine-4,6-dicarboxylic acid. The diacid was then dissolved in MeOH (15 mL) and cone. H2SO4 (1.5 mL) was added dropwise carefully. The mixture was refluxed for 24 hrs, cooled to room temperature and concentrated in vacuo. The resultant oily residue was neutralised with sat. NaHCO3 and extracted with EtOAc (3 x 30 mL). The combined organic extracts were washed with H2O (50 mL) and brine (5OmL), dried over Na2SO4, filtered and concentrated. The product was then purified by column chromatography (petroleum ether 40-60 : EtOAc 5 : 5 to 3 :7) yielding 311 mg (20%) of 11 a as a white solid.
  • 9
  • [ 16490-02-1 ]
  • [ 109-85-3 ]
  • Pyrimidine 4,6-dicarboxylic acid di-(2-methoxyethyl)-amide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; triethylamine; In N-methyl-acetamide; dichloromethane; toluene; Example 1 Pyrimidine 4,6-dicarboxylic acid di-(2-methoxyethyl)-amide (formula I: R1 =CH2 -CH2 -OCH3; R2 =H) 1.7 g of <strong>[16490-02-1]pyrimidine-4,6-dicarboxylic acid</strong> are suspended in 20 ml of toluene, and 2.4 g of thionyl chloride and 0.2 ml of dimethylformamide are added. The mixture is heated to the reflux temperature until no further evolution of gas is to be observed (about 3 hours). About 5 ml of solvent are distilled off, the mixture is cooled to 0-10 C. and 1.9 g of 2-methoxyethylamine and 2.8 ml of triethylamine, dissolved in 10 ml of toluene, are added. The solution is heated slowly to room temperature, stirred at room temperature for 12 hours and evaporated to dryness. The residue is taken up in 50 ml of methylene chloride, the mixture is extracted 3 times by shaking with saturated sodium bicarbonate solution and the organic phase is washed with water, dried with magnesium sulfate and evaporated. The solid is recrystallized from diisopropyl ether. Yield: 2.1 g; melting point: 85-86 C.
  • 10
  • [ 16490-02-1 ]
  • pyrimidine-4,6-dicarboxylic acid di-(3-hydroxypropyl)-amide [ No CAS ]
YieldReaction ConditionsOperation in experiment
The compound is prepared analogously to Example 12 from <strong>[16490-02-1]pyrimidine-4,6-dicarboxylic acid</strong> di-(3-methoxypropy--1)-amide (Example 5).
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