4-(3-chloro-4-fluorophenyl)-6-(methoxymethyl)pyrimidine

• ChemBase ID: 739864
• Molecular Formular: C12H10ClFN2O
• Molecular Mass: 252.6720032
• Monoisotopic Mass: 252.04656885
• SMILES: c1(c2cc(c(cc2)F)Cl)ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H10ClFN2O/c1-17-6-9-5-12(16-7-15-9)8-2-3-11(14)10(13)4-8/h2-5,7H,6H2,1H3
• InChIKey: WQEHOPYGDQZMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-fluorophenyl)-6-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 4-(3-chloro-4-fluorophenyl)-6-(methoxymethyl)pyrimidine
• Synonyms: 4-(3-chloro-4-fluorophenyl)-6-(methoxymethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7867937
• LogD (pH = 7.4): 2.786806
• Log P: 2.7868063
• Molar Refractivity: 63.5526 cm^3
• Polarizability: 25.41607 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -2.68
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3