1-benzyl-4-[6-(dimethylamino)-2-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidin-2-one hydrochloride

• ChemBase ID: 62423
• Molecular Formular: C22H30ClN5O
• Molecular Mass: 415.9595
• Monoisotopic Mass: 415.21388829
• SMILES: n1c(cc(nc1C1CCNCC1)C1CN(C(=O)C1)Cc1ccccc1)N(C)C.Cl
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1)c1cc(nc(n1)C1CCNCC1)N(C)C.Cl
• InChI: InChI=1S/C22H29N5O.ClH/c1-26(2)20-13-19(24-22(25-20)17-8-10-23-11-9-17)18-12-21(28)27(15-18)14-16-6-4-3-5-7-16;/h3-7,13,17-18,23H,8-12,14-15H2,1-2H3;1H
• InChIKey: JGTRDYNMKLKZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[6-(dimethylamino)-2-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 1-benzyl-4-[6-(dimethylamino)-2-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidin-2-one hydrochloride
• Synonyms: 1-Benzyl-4-(6-dimethylamino-2-piperidin-4-yl-pyrimidin-4-yl)-pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD21605978
• PubChem SID: 162028162
• PubChem CID: 71298723

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73766524
• LogD (pH = 7.4): 0.16622372
• Log P: 2.5952399
• Molar Refractivity: 112.3213 cm^3
• Polarizability: 42.562706 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false