4-(5-chloro-2-methoxyphenyl)-5-(propan-2-yl)pyrimidine

• ChemBase ID: 778447
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: c1(c2c(ccc(c2)Cl)OC)c(C(C)C)cncn1
• Canonical SMILES: COc1ccc(cc1c1ncncc1C(C)C)Cl
• InChI: InChI=1S/C14H15ClN2O/c1-9(2)12-7-16-8-17-14(12)11-6-10(15)4-5-13(11)18-3/h4-9H,1-3H3
• InChIKey: RETFWPCJKZPEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-methoxyphenyl)-5-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-(5-chloro-2-methoxyphenyl)-5-isopropylpyrimidine
• Synonyms: 4-(5-chloro-2-methoxyphenyl)-5-isopropylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7741563
• LogD (pH = 7.4): 3.7741933
• Log P: 3.7741938
• Molar Refractivity: 72.9453 cm^3
• Polarizability: 29.317032 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: 3.17
• LOG S: -3.83
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3