2-{2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 115833
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: c1(nc(CC(=O)O)cs1)Nc1nc(cc(n1)C)C
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C11H12N4O2S/c1-6-3-7(2)13-10(12-6)15-11-14-8(5-18-11)4-9(16)17/h3,5H,4H2,1-2H3,(H,16,17)(H,12,13,14,15)
• InChIKey: SJIIQOZLPDUZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: {2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD16652966
• PubChem SID: 162100699
• PubChem CID: 49657853

CALCULATED PROPERTIES

• Acid pKa: 3.1286623
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.31043017
• LogD (pH = 7.4): -2.320441
• Log P: 0.9632808
• Molar Refractivity: 65.9548 cm^3
• Polarizability: 24.88157 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.493

Product Information

• Purity: 95+%