4-(5-fluoro-2-methylphenyl)-6-methylpyrimidin-2-amine

• ChemBase ID: 725463
• Molecular Formular: C12H12FN3
• Molecular Mass: 217.2421832
• Monoisotopic Mass: 217.10152562
• SMILES: c1(nc(nc(c1)C)N)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C12H12FN3/c1-7-3-4-9(13)6-10(7)11-5-8(2)15-12(14)16-11/h3-6H,1-2H3,(H2,14,15,16)
• InChIKey: GWJAWEPQYGIPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-2-methylphenyl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(5-fluoro-2-methylphenyl)-6-methylpyrimidin-2-amine
• Synonyms: 4-(5-fluoro-2-methylphenyl)-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.713457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6486833
• LogD (pH = 7.4): 2.7191856
• Log P: 2.7201648
• Molar Refractivity: 61.982 cm^3
• Polarizability: 23.801971 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.62
• LOG S: -3.03
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1