5-chloro-2-(3,5-dimethoxyphenyl)pyrimidine

• ChemBase ID: 727587
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(ncc(cn1)Cl)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)c1ncc(cn1)Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-16-10-3-8(4-11(5-10)17-2)12-14-6-9(13)7-15-12/h3-7H,1-2H3
• InChIKey: SIULYAWFCYMFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3,5-dimethoxyphenyl)pyrimidine
• IUPAC Traditional name: 5-chloro-2-(3,5-dimethoxyphenyl)pyrimidine
• Synonyms: 5-chloro-2-(3,5-dimethoxyphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5700781
• LogD (pH = 7.4): 2.5700822
• Log P: 2.5700822
• Molar Refractivity: 75.8646 cm^3
• Polarizability: 25.753557 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -3.69
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3