2-[6-methyl-4-oxo-2-(pyrimidin-2-yl)-1,4-dihydropyrimidin-5-yl]acetic acid

• ChemBase ID: 268629
• Molecular Formular: C11H10N4O3
• Molecular Mass: 246.2221
• Monoisotopic Mass: 246.0752902
• SMILES: n1c(=O)c(c([nH]c1c1ncccn1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c(nc1=O)c1ncccn1
• InChI: InChI=1S/C11H10N4O3/c1-6-7(5-8(16)17)11(18)15-10(14-6)9-12-3-2-4-13-9/h2-4H,5H2,1H3,(H,16,17)(H,14,15,18)
• InChIKey: BZETVWGAKTXHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-methyl-4-oxo-2-(pyrimidin-2-yl)-1,4-dihydropyrimidin-5-yl]acetic acid
• IUPAC Traditional name: [4-methyl-6-oxo-2-(pyrimidin-2-yl)-3H-pyrimidin-5-yl]acetic acid
• Synonyms: 2-[6-methyl-4-oxo-2-(pyrimidin-2-yl)-1,4-dihydropyrimidin-5-yl]acetic acid

Database IDs

• MDL Number: MFCD13344989
• PubChem SID: 164324539
• PubChem CID: 47003375

CALCULATED PROPERTIES

• Acid pKa: 3.4012258
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2540805
• LogD (pH = 7.4): -4.2362967
• Log P: -0.14170098
• Molar Refractivity: 62.588 cm^3
• Polarizability: 23.018929 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -1.122

Product Information

• Purity: 95%