4-methyl-N-phenyl-2-(pyrrolidin-2-yl)pyrimidine-5-carboxamide hydrochloride

• ChemBase ID: 62548
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: c1(C(=O)Nc2ccccc2)c(nc(nc1)C1NCCC1)C.Cl
• Canonical SMILES: O=C(c1cnc(nc1C)C1CCCN1)Nc1ccccc1.Cl
• InChI: InChI=1S/C16H18N4O.ClH/c1-11-13(16(21)20-12-6-3-2-4-7-12)10-18-15(19-11)14-8-5-9-17-14;/h2-4,6-7,10,14,17H,5,8-9H2,1H3,(H,20,21);1H
• InChIKey: IKNJRMDSIHCOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-phenyl-2-(pyrrolidin-2-yl)pyrimidine-5-carboxamide hydrochloride
• IUPAC Traditional name: 4-methyl-N-phenyl-2-(pyrrolidin-2-yl)pyrimidine-5-carboxamide hydrochloride
• Synonyms: 4-Methyl-2-pyrrolidin-2-yl-pyrimidine-5-carboxylic acid phenylamide hydrochloride

Database IDs

• MDL Number: MFCD21606013
• PubChem SID: 162028287
• PubChem CID: 71298756

CALCULATED PROPERTIES

• Acid pKa: 11.26965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7499046
• LogD (pH = 7.4): 1.0046245
• Log P: 1.8473856
• Molar Refractivity: 82.8923 cm^3
• Polarizability: 31.076063 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false