3-[4-methyl-6-oxo-2-(pyridin-4-yl)-1,6-dihydropyrimidin-5-yl]propanoic acid

• ChemBase ID: 264245
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: c1(c(=O)[nH]c(nc1C)c1ccncc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(C)nc([nH]c1=O)c1ccncc1
• InChI: InChI=1S/C13H13N3O3/c1-8-10(2-3-11(17)18)13(19)16-12(15-8)9-4-6-14-7-5-9/h4-7H,2-3H2,1H3,(H,17,18)(H,15,16,19)
• InChIKey: FQLNOOWLPKQMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196289
• PubChem SID: 164320155
• PubChem CID: 45792524

CALCULATED PROPERTIES

• Acid pKa: 4.0108037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3996046
• LogD (pH = 7.4): -2.9622111
• Log P: -0.2322586
• Molar Refractivity: 68.9069 cm^3
• Polarizability: 25.677254 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 305 - 307°C
• Hydrophobicity(logP): -0.351

Product Information

• Purity: 95%