5-chloro-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-ol

• ChemBase ID: 828624
• Molecular Formular: C12H7ClF4N2O
• Molecular Mass: 306.6433928
• Monoisotopic Mass: 306.01830341
• SMILES: c1(c(c(nc(n1)C)O)Cl)c1c(C(F)(F)F)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)c1nc(C)nc(c1Cl)O
• InChI: InChI=1S/C12H7ClF4N2O/c1-5-18-10(9(13)11(20)19-5)7-3-2-6(14)4-8(7)12(15,16)17/h2-4H,1H3,(H,18,19,20)
• InChIKey: MAWFVYFNZMETPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-ol
• Synonyms: 5-chloro-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.71525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5351925
• LogD (pH = 7.4): 4.5349927
• Log P: 4.5351973
• Molar Refractivity: 65.4002 cm^3
• Polarizability: 24.75405 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.55
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2