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

• ChemBase ID: 117953
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H6N2O4/c1-2-3(5(10)11)4(9)8-6(12)7-2/h1H3,(H,10,11)(H2,7,8,9,12)
• InChIKey: SYBMMHDLFFXREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2,6-dioxo-1,3-dihydropyrimidine-5-carboxylic acid
• Synonyms: 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD18432178
• PubChem SID: 162089891
• PubChem CID: 327176

CALCULATED PROPERTIES

• Polarizability: 14.009688 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.9507978
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5731924
• LogD (pH = 7.4): -4.5472946
• Log P: -1.0659752
• Molar Refractivity: 37.8627 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: -1.114

Product Information

• Purity: 95+%