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

• ChemBase ID: 182117
• Molecular Formular: C11H15N3O4
• Molecular Mass: 253.2545
• Monoisotopic Mass: 253.10625598
• SMILES: c1(nc(cc(n1)C)C)NC(C(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)C(Nc1nc(C)cc(n1)C)CCC(=O)O
• InChI: InChI=1S/C11H15N3O4/c1-6-5-7(2)13-11(12-6)14-8(10(17)18)3-4-9(15)16/h5,8H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H,12,13,14)
• InChIKey: IZLLVPLVKRLMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238027
• PubChem CID: 23878713

CALCULATED PROPERTIES

• Acid pKa: 3.2768047
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.3997428
• LogD (pH = 7.4): -6.349692
• Log P: -1.7719184
• Molar Refractivity: 63.414 cm^3
• Polarizability: 23.595825 Å^3
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds