2-(cyanomethyl)-N,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 255899
• Molecular Formular: C11H10N4O2S
• Molecular Mass: 262.2877
• Monoisotopic Mass: 262.05244658
• SMILES: c12c(sc(c1C)C(=O)NC)nc([nH]c2=O)CC#N
• Canonical SMILES: N#CCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)NC
• InChI: InChI=1S/C11H10N4O2S/c1-5-7-9(16)14-6(3-4-12)15-11(7)18-8(5)10(17)13-2/h3H2,1-2H3,(H,13,17)(H,14,15,16)
• InChIKey: YKQUYIPYUZJPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanomethyl)-N,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-(cyanomethyl)-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 2-(cyanomethyl)-N,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

Database IDs

• MDL Number: MFCD09041551
• PubChem SID: 164311809
• PubChem CID: 16768067

CALCULATED PROPERTIES

• Acid pKa: 9.146514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3901403
• LogD (pH = 7.4): 0.38324228
• Log P: 0.39023292
• Molar Refractivity: 67.7794 cm^3
• Polarizability: 23.807352 Å^3
• Polar Surface Area: 94.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): -1.193

Product Information

• Purity: 95%