1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase ID: 120185
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H6N2O4/c1-8-2-3(5(10)11)4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)
• InChIKey: POFQIFXCMBGLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxylic acid
• Synonyms: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid; 1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 14383-42-7
• MDL Number: MFCD20502929; MFCD11099499
• PubChem SID: 162214538
• PubChem CID: 19696230

CALCULATED PROPERTIES

• Acid pKa: 2.9606802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5426738
• LogD (pH = 7.4): -4.52563
• Log P: -1.0443718
• Molar Refractivity: 36.9403 cm^3
• Polarizability: 14.009688 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.688

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds