5-(2,4-dimethoxyphenyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 792203
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(=O)ncc(c2c(cc(cc2)OC)OC)c[nH]1
• Canonical SMILES: COc1cc(OC)ccc1c1cnc(=O)[nH]c1
• InChI: InChI=1S/C12H12N2O3/c1-16-9-3-4-10(11(5-9)17-2)8-6-13-12(15)14-7-8/h3-7H,1-2H3,(H,13,14,15)
• InChIKey: HOMLXLJXHAWIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-1H-pyrimidin-2-one
• Synonyms: 5-(2,4-dimethoxyphenyl)pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.933033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7063245
• LogD (pH = 7.4): 0.705213
• Log P: 0.7063388
• Molar Refractivity: 62.4573 cm^3
• Polarizability: 23.78267 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.41
• LOG S: -1.25
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 3