5-(5-chloro-2-methoxyphenyl)-2,4-dimethoxypyrimidine

• ChemBase ID: 329141
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: c1(c(nc(nc1)OC)OC)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ncc(c(n1)OC)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C13H13ClN2O3/c1-17-11-5-4-8(14)6-9(11)10-7-15-13(19-3)16-12(10)18-2/h4-7H,1-3H3
• InChIKey: CHTKAVALZBZIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-2-methoxyphenyl)-2,4-dimethoxypyrimidine
• IUPAC Traditional name: 5-(5-chloro-2-methoxyphenyl)-2,4-dimethoxypyrimidine
• Synonyms: 5-(5-chloro-2-methoxyphenyl)-2,4-dimethoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1011093
• LogD (pH = 7.4): 3.1012337
• Log P: 3.1012352
• Molar Refractivity: 72.3124 cm^3
• Polarizability: 28.926147 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -3.94
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 4