2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115881
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: c1(nc(Nc2nc(cc(n2)C)C)sc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C10H10N4O2S/c1-5-3-6(2)12-9(11-5)14-10-13-7(4-17-10)8(15)16/h3-4H,1-2H3,(H,15,16)(H,11,12,13,14)
• InChIKey: PNPONPXYCYGCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD21091740
• PubChem SID: 162100704
• PubChem CID: 49657953

CALCULATED PROPERTIES

• Acid pKa: 4.040889
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.21068205
• LogD (pH = 7.4): -1.9316767
• Log P: 1.3719242
• Molar Refractivity: 61.9034 cm^3
• Polarizability: 23.057194 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%