2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid

• ChemBase ID: 307343
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)
• InChIKey: ZVGODTQUYAKZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetic acid
• Synonyms: (2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetic acid

Database IDs

• CAS Number: 20763-91-1
• MDL Number: MFCD08690197

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.055626
• LogD (pH = 7.4): -4.6072803
• Log P: -1.3354136
• Molar Refractivity: 36.5928 cm^3
• Polarizability: 14.009688 Å^3
• Polar Surface Area: 95.5 Å^2