2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase ID: 256794
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C8H10N2O3/c1-4-6(3-7(11)12)8(13)10-5(2)9-4/h3H2,1-2H3,(H,11,12)(H,9,10,13)
• InChIKey: VOOQEOLOKRTHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
• Synonyms: (2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

Database IDs

• MDL Number: MFCD03192764
• PubChem SID: 164312704
• PubChem CID: 1084363

CALCULATED PROPERTIES

• Acid pKa: 4.152051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.151464
• LogD (pH = 7.4): -3.8527713
• Log P: -0.7871339
• Molar Refractivity: 45.7923 cm^3
• Polarizability: 17.045462 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -1.069

Product Information

• Purity: 95%