1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 17390
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)O
• Canonical SMILES: O=c1cc(C(=O)O)n(c(=O)n1C)C
• InChI: InChI=1S/C7H8N2O4/c1-8-4(6(11)12)3-5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)
• InChIKey: ZXDYFTWNWCMEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-2,6-dioxopyrimidine-4-carboxylic acid
• Synonyms: 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid; 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 4116-38-5
• MDL Number: MFCD00090746
• PubChem SID: 160980697
• PubChem CID: 5025211

CALCULATED PROPERTIES

• Acid pKa: 3.1154847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1365738
• LogD (pH = 7.4): -4.239479
• Log P: -0.78031236
• Molar Refractivity: 43.068 cm^3
• Polarizability: 15.808021 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false