6-amino-1-(4-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 122451
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: n1(c(c(c(=O)[nH]c1=O)C=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1N)C=O
• InChI: InChI=1S/C12H11N3O4/c1-19-8-4-2-7(3-5-8)15-10(13)9(6-16)11(17)14-12(15)18/h2-6H,13H2,1H3,(H,14,17,18)
• InChIKey: LFYCBSWYPMZDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(4-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 6-amino-1-(4-methoxyphenyl)-2,4-dioxo-3H-pyrimidine-5-carbaldehyde
• Synonyms: 6-amino-1-(4-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

Database IDs

• PubChem SID: 162216804
• PubChem CID: 16394930

CALCULATED PROPERTIES

• Acid pKa: 8.604946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20423761
• LogD (pH = 7.4): -0.2298718
• Log P: -0.20390026
• Molar Refractivity: 75.1917 cm^3
• Polarizability: 24.793564 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true