3-(2,5-dimethoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase ID: 114460
• Molecular Formular: C13H12N2O6
• Molecular Mass: 292.24418
• Monoisotopic Mass: 292.06953611
• SMILES: n1(c(=O)c(c[nH]c1=O)C(=O)O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=O)[nH]cc(c1=O)C(=O)O)OC
• InChI: InChI=1S/C13H12N2O6/c1-20-7-3-4-10(21-2)9(5-7)15-11(16)8(12(17)18)6-14-13(15)19/h3-6H,1-2H3,(H,14,19)(H,17,18)
• InChIKey: FZSJCMHPWUUAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-2,6-dioxo-3H-pyrimidine-5-carboxylic acid
• Synonyms: 3-(2,5-dimethoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD21091644
• PubChem SID: 162099447
• PubChem CID: 52903504

CALCULATED PROPERTIES

• Acid pKa: 2.6892138
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.437941
• LogD (pH = 7.4): -3.2043092
• Log P: 0.29824406
• Molar Refractivity: 69.6443 cm^3
• Polarizability: 26.699816 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.261

Product Information

• Purity: 95%