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

• ChemBase ID: 252299
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(c(=O)[nH]c(nc1C)c1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(C)nc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C14H14N2O3/c1-9-11(7-8-12(17)18)14(19)16-13(15-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18)(H,15,16,19)
• InChIKey: AZSDDFMVTLSDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21506-68-3
• MDL Number: MFCD05240752
• PubChem SID: 164308209
• PubChem CID: 16227154

CALCULATED PROPERTIES

• Acid pKa: 4.07201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07092428
• LogD (pH = 7.4): -1.6048852
• Log P: 1.5116092
• Molar Refractivity: 71.0638 cm^3
• Polarizability: 26.543144 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.54

Product Information

• Purity: 95%