4-(5-chloro-2-ethoxyphenyl)-2,5,6-trimethylpyrimidine

• ChemBase ID: 400329
• Molecular Formular: C15H17ClN2O
• Molecular Mass: 276.76128
• Monoisotopic Mass: 276.10294085
• SMILES: c1(c2c(ccc(c2)Cl)OCC)c(c(nc(n1)C)C)C
• Canonical SMILES: CCOc1ccc(cc1c1nc(C)nc(c1C)C)Cl
• InChI: InChI=1S/C15H17ClN2O/c1-5-19-14-7-6-12(16)8-13(14)15-9(2)10(3)17-11(4)18-15/h6-8H,5H2,1-4H3
• InChIKey: NSLWFJBCBQGOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-ethoxyphenyl)-2,5,6-trimethylpyrimidine
• IUPAC Traditional name: 4-(5-chloro-2-ethoxyphenyl)-2,5,6-trimethylpyrimidine
• Synonyms: 4-(5-chloro-2-ethoxyphenyl)-2,5,6-trimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.015466
• LogD (pH = 7.4): 4.017191
• Log P: 4.017213
• Molar Refractivity: 77.7602 cm^3
• Polarizability: 31.003807 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: 3.63
• LOG S: -4.32
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3