2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanoic acid

• ChemBase ID: 119901
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(nc(cc(n1)C)C)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(Nc1nc(C)cc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C15H17N3O2/c1-10-8-11(2)17-15(16-10)18-13(14(19)20)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: WWAIMIHOWSCVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanoic acid
• Synonyms: 2-((4,6-dimethylpyrimidin-2-yl)amino)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 162108199
• PubChem CID: 42648446

CALCULATED PROPERTIES

• Acid pKa: 3.7651389
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4520161
• LogD (pH = 7.4): -1.0193067
• Log P: 0.76070035
• Molar Refractivity: 77.2426 cm^3
• Polarizability: 28.839489 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds