N,4,6-trimethyl-2-oxo-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 755304
• Molecular Formular: C16H18F3N3O2
• Molecular Mass: 341.3282296
• Monoisotopic Mass: 341.13511149
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3O2/c1-9-13(10(2)21-15(24)20-9)14(23)22(3)8-11-6-4-5-7-12(11)16(17,18)19/h4-7,9H,8H2,1-3H3,(H2,20,21,24)
• InChIKey: XCVDSVSYXQZNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4,6-trimethyl-2-oxo-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N,4,6-trimethyl-2-oxo-N-{[2-(trifluoromethyl)phenyl]methyl}-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N,4,6-trimethyl-2-oxo-N-[2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.009285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3793322
• LogD (pH = 7.4): 1.3793235
• Log P: 1.379333
• Molar Refractivity: 84.2541 cm^3
• Polarizability: 30.642607 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.11
• LOG S: -3.49
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3