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

• ChemBase ID: 62261
• Molecular Formular: C16H18ClFN4O
• Molecular Mass: 336.7917232
• Monoisotopic Mass: 336.11531712
• SMILES: c1(C(=O)Nc2ccc(F)cc2)c(nc(nc1)C1NCCC1)C.Cl
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1cnc(nc1C)C1CCCN1.Cl
• InChI: InChI=1S/C16H17FN4O.ClH/c1-10-13(9-19-15(20-10)14-3-2-8-18-14)16(22)21-12-6-4-11(17)5-7-12;/h4-7,9,14,18H,2-3,8H2,1H3,(H,21,22);1H
• InChIKey: VVNAYCRMJMBYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621990
• PubChem SID: 162028000
• PubChem CID: 71298623

CALCULATED PROPERTIES

• Acid pKa: 10.727641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6029248
• LogD (pH = 7.4): 1.1514637
• Log P: 1.9943563
• Molar Refractivity: 83.1087 cm^3
• Polarizability: 30.75337 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