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CAS No. : | 20090-69-1 | MDL No. : | MFCD12923128 |
Formula : | C5H6ClN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RZAKVHVZRSQZEQ-UHFFFAOYSA-N |
M.W : | 143.57 | Pubchem ID : | 316282 |
Synonyms : |
|
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 : | 1.0 |
Molar Refractivity : | 36.41 |
TPSA : | 51.8 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.55 cm/s |
Log Po/w (iLOGP) : | 1.36 |
Log Po/w (XLOGP3) : | 0.88 |
Log Po/w (WLOGP) : | 1.03 |
Log Po/w (MLOGP) : | -0.07 |
Log Po/w (SILICOS-IT) : | 1.31 |
Consensus Log Po/w : | 0.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.78 |
Solubility : | 2.39 mg/ml ; 0.0167 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.55 |
Solubility : | 4.03 mg/ml ; 0.028 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.27 |
Solubility : | 0.766 mg/ml ; 0.00533 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.7 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29% | With ammonium chloride; zinc In methanol at 70℃; for 50 h; Inert atmosphere | To a solution of 2 4-dichloro-6-methyl-5-nitropyrimidine (10 g 48.1 mmol) and NH4Cl (25.7 g 481 mmol) in MeOH (100 mL) stirred under N2at 20 was added zinc (31.4 g 481 mmol) in one charge. The reaction mixture was stirred at 70 for 50 h. The mixture was filtered and the filtrate was concentrated in vacuo. The residue was purified by silica column chromatography (DCM/MeOH 301) . All fractions found to contain product by TLC (EA/EA1 11 Rf 0.6) were combined and concentrated to yield a light yellow solid of 2-chloro-4-methylpyrimidin-5-amine (2 g 13.93 mmol 29.0 yield) 1HNMR(400 MHz CDCl3) δ 7.95 (s 1H) 3.66 (s 2H) 2.88 (s 3H) ES-LCMS m/z 144.2 (M+H) . |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74.4% | With palladium on activated charcoal; hydrogen; triethylamine In ethanol; water for 8 h; | The raw material 14 (2.63g), adding 263mg of Pd / C, adding triethylamine 3.5ml, anhydrous ethanol 88ml, water 4ml, 20psi hydrogen pressure reaction 8h, the raw material reaction is complete after the filter, spin dry solvent, Yellow solid, dry loading, purification to obtain white solid 15 (1.22g) yield 74.4percent. |
20% | With hydrogen; magnesium oxide In ethanol; water at 20℃; | Example 31; 2-[4-(4-chloro-benzyl)-5-methyl-4H-[1,2,4]triazol-3-yl]-pyrrolidine-1-carboxylic acid (2-chloro-4-methyl-pyrimidin-5-yl)-amide; Step A; 2,4-Dichloro-6-methylpyrimidin-5-amine (1.0 g, 5.62 mmol) was dissolved in anhydrous EtOH (3.5 mL) and H2O (7.0 mL). MgO (1.40 g, 34.74 mmol) and 10percent Pd/C (35 mg) were added to the reaction mixture which was hydrogenated at 1 atm, at room temperature, overnight. The reaction mixture was filtered and concentrated. The residue was purified by silica gel column chromatography (MeOH/CH2Cl2 gradient, 0-15percent MeOH) to afford 2-chloro-4-methylpyrimidin-5-amine as light pink solid (0.16 g, 20percent).1H NMR (300 MHz, CD3OD) 2.36 (s, 3H), 7.95 (s, 1H). MS: calculated: 143.03, found (MH+): 144.0. |
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