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

• ChemBase ID: 115832
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: c1(nc(CC(=O)O)cs1)Nc1nc(ccn1)C
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1nccc(n1)C
• InChI: InChI=1S/C10H10N4O2S/c1-6-2-3-11-9(12-6)14-10-13-7(5-17-10)4-8(15)16/h2-3,5H,4H2,1H3,(H,15,16)(H,11,12,13,14)
• InChIKey: YZWNOWBKRDWYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652965
• PubChem SID: 162100890
• PubChem CID: 49657852

CALCULATED PROPERTIES

• Acid pKa: 3.7198749
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.42524755
• LogD (pH = 7.4): -2.5443876
• Log P: 1.1654879
• Molar Refractivity: 61.3633 cm^3
• Polarizability: 23.133411 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.197

Product Information

• Purity: 95+%