3-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 114417
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(c(=O)[nH]ccc1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(=O)cc[nH]c1=O
• InChI: InChI=1S/C11H10N2O3/c1-16-9-4-2-8(3-5-9)13-10(14)6-7-12-11(13)15/h2-7H,1H3,(H,12,15)
• InChIKey: ALZSFPZPDWILFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1H-pyrimidine-2,4-dione
• Synonyms: 3-(4-methoxyphenyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD16652766
• PubChem SID: 162099419
• PubChem CID: 45496264

CALCULATED PROPERTIES

• Acid pKa: 10.2605095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8686644
• LogD (pH = 7.4): 0.8680807
• Log P: 0.86867225
• Molar Refractivity: 57.1068 cm^3
• Polarizability: 21.675861 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.596

Product Information

• Purity: 95+%