2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-methyl-N-(2-methylprop-2-en-1-yl)pyrimidine-5-carboxamide

• ChemBase ID: 542057
• Molecular Formular: C18H15F6N3O2
• Molecular Mass: 419.3210192
• Monoisotopic Mass: 419.10684606
• SMILES: c1(C(=O)N(CC(=C)C)C)c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O
• Canonical SMILES: CC(=C)CN(C(=O)c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C18H15F6N3O2/c1-9(2)8-27(3)16(29)13-7-25-14(26-15(13)28)10-4-11(17(19,20)21)6-12(5-10)18(22,23)24/h4-7H,1,8H2,2-3H3,(H,25,26,28)
• InChIKey: IVWDGFBNXWLRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-methyl-N-(2-methylprop-2-en-1-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-methyl-N-(2-methylprop-2-en-1-yl)pyrimidine-5-carboxamide
• Synonyms: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-methyl-N-(2-methylprop-2-en-1-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7766285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3660126
• LogD (pH = 7.4): 5.3658385
• Log P: 5.366016
• Molar Refractivity: 104.6917 cm^3
• Polarizability: 33.7034 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -5.94
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6