5-benzyl-6-methyl-2-(phenylamino)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60923
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: c1(c(=O)[nH]c(nc1C)Nc1ccccc1)Cc1ccccc1
• Canonical SMILES: Cc1nc(Nc2ccccc2)[nH]c(=O)c1Cc1ccccc1
• InChI: InChI=1S/C18H17N3O/c1-13-16(12-14-8-4-2-5-9-14)17(22)21-18(19-13)20-15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H2,19,20,21,22)
• InChIKey: XTLHMSXJVRABLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-6-methyl-2-(phenylamino)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-benzyl-6-methyl-2-(phenylamino)-3H-pyrimidin-4-one
• Synonyms: 2-Anilino-5-benzyl-6-methylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD08723638
• PubChem SID: 162026664
• PubChem CID: 17027619

CALCULATED PROPERTIES

• Acid pKa: 11.2150755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5732481
• LogD (pH = 7.4): 3.574535
• Log P: 3.574611
• Molar Refractivity: 89.3537 cm^3
• Polarizability: 33.08267 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false