5-benzyl-2-[(4-fluorophenyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60924
• Molecular Formular: C18H16FN3O
• Molecular Mass: 309.3375432
• Monoisotopic Mass: 309.12774037
• SMILES: c1(c(=O)[nH]c(nc1C)Nc1ccc(F)cc1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)Nc1nc(C)c(c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C18H16FN3O/c1-12-16(11-13-5-3-2-4-6-13)17(23)22-18(20-12)21-15-9-7-14(19)8-10-15/h2-10H,11H2,1H3,(H2,20,21,22,23)
• InChIKey: HNGAHJAMUUZQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-[(4-fluorophenyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-benzyl-2-[(4-fluorophenyl)amino]-6-methyl-3H-pyrimidin-4-one
• Synonyms: 5-Benzyl-2-[(4-fluorophenyl)amino]-6-methylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD16980168
• PubChem SID: 162026665
• PubChem CID: 56687320

CALCULATED PROPERTIES

• Acid pKa: 10.965191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.716709
• LogD (pH = 7.4): 3.7172005
• Log P: 3.7173128
• Molar Refractivity: 89.5701 cm^3
• Polarizability: 32.723915 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