5-(4-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 774843
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(=O)c(c([nH]c(=O)[nH]1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C12H12N2O3/c1-7-10(11(15)14-12(16)13-7)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,15,16)
• InChIKey: NOEMBCWZDIMRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(4-methoxyphenyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(4-methoxyphenyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.906454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8571814
• LogD (pH = 7.4): 0.8558627
• Log P: 0.85719824
• Molar Refractivity: 62.7037 cm^3
• Polarizability: 23.588816 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -1.96
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 2