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

• ChemBase ID: 844313
• Molecular Formular: C15H13F4N3O3
• Molecular Mass: 359.2756328
• Monoisotopic Mass: 359.08930417
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1c(C(F)(F)F)ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1cc(=O)n(c(=O)n1C)C)C(F)(F)F
• InChI: InChI=1S/C15H13F4N3O3/c1-21-11(6-12(23)22(2)14(21)25)13(24)20-7-8-5-9(16)3-4-10(8)15(17,18)19/h3-6H,7H2,1-2H3,(H,20,24)
• InChIKey: HNLFGDYLCJREMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[5-fluoro-2-(trifluoromethyl)benzyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.652719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3814445
• LogD (pH = 7.4): 1.3814424
• Log P: 1.3814446
• Molar Refractivity: 80.5896 cm^3
• Polarizability: 28.871714 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.44
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 4