4-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidin-2-amine

• ChemBase ID: 734765
• Molecular Formular: C12H12FN3O
• Molecular Mass: 233.2415832
• Monoisotopic Mass: 233.09644024
• SMILES: c1(nc(nc(c1)C)N)c1c(c(OC)ccc1)F
• Canonical SMILES: COc1cccc(c1F)c1cc(C)nc(n1)N
• InChI: InChI=1S/C12H12FN3O/c1-7-6-9(16-12(14)15-7)8-4-3-5-10(17-2)11(8)13/h3-6H,1-2H3,(H2,14,15,16)
• InChIKey: MLZQFAIDDFWROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidin-2-amine
• Synonyms: 4-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.62732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.03095
• LogD (pH = 7.4): 2.048839
• Log P: 2.049072
• Molar Refractivity: 63.404 cm^3
• Polarizability: 24.565617 Å^3
• Polar Surface Area: 61.03 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: 2.32
• LOG S: -2.88
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2