5-chloro-6-(3,5-difluorophenyl)-2-methylpyrimidin-4-ol

• ChemBase ID: 528690
• Molecular Formular: C11H7ClF2N2O
• Molecular Mass: 256.6358864
• Monoisotopic Mass: 256.02149697
• SMILES: c1(c(nc(nc1O)C)c1cc(cc(c1)F)F)Cl
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(C)nc(c1Cl)O
• InChI: InChI=1S/C11H7ClF2N2O/c1-5-15-10(9(12)11(17)16-5)6-2-7(13)4-8(14)3-6/h2-4H,1H3,(H,15,16,17)
• InChIKey: PMLTYRLUJHXVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(3,5-difluorophenyl)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-6-(3,5-difluorophenyl)-2-methylpyrimidin-4-ol
• Synonyms: 5-chloro-6-(3,5-difluorophenyl)-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.726445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8038373
• LogD (pH = 7.4): 3.803645
• Log P: 3.8038442
• Molar Refractivity: 59.6429 cm^3
• Polarizability: 23.21085 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -2.62
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1