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

• ChemBase ID: 259238
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: c1(c(=O)[nH]c(nc1C)c1ccncc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)c1ccncc1
• InChI: InChI=1S/C12H11N3O3/c1-7-9(6-10(16)17)12(18)15-11(14-7)8-2-4-13-5-3-8/h2-5H,6H2,1H3,(H,16,17)(H,14,15,18)
• InChIKey: BHAMDRWCJYDZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857997
• PubChem SID: 164315148
• PubChem CID: 39871055

CALCULATED PROPERTIES

• Acid pKa: 3.9481556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9439207
• LogD (pH = 7.4): -3.4519727
• Log P: -0.74174726
• Molar Refractivity: 64.3059 cm^3
• Polarizability: 23.848185 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): -0.84

Product Information

• Purity: 95%