2-[2-(pyrimidine-2-amido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 115900
• Molecular Formular: C10H8N4O3S
• Molecular Mass: 264.26052
• Monoisotopic Mass: 264.03171114
• SMILES: c1(NC(=O)c2ncccn2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ncccn1
• InChI: InChI=1S/C10H8N4O3S/c15-7(16)4-6-5-18-10(13-6)14-9(17)8-11-2-1-3-12-8/h1-3,5H,4H2,(H,15,16)(H,13,14,17)
• InChIKey: GKUNTEPVIJNSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091746
• PubChem SID: 162100891
• PubChem CID: 52903595

CALCULATED PROPERTIES

• Acid pKa: 3.1091864
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2611936
• LogD (pH = 7.4): -2.6154788
• Log P: 1.1085476
• Molar Refractivity: 63.534 cm^3
• Polarizability: 23.355858 Å^3
• Polar Surface Area: 105.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.824

Product Information

• Purity: 95%