2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetonitrile

• ChemBase ID: 231136
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: c12c(c(=O)[nH]c(n1)CC#N)c(c(s2)C)C
• Canonical SMILES: N#CCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C10H9N3OS/c1-5-6(2)15-10-8(5)9(14)12-7(13-10)3-4-11/h3H2,1-2H3,(H,12,13,14)
• InChIKey: KELMNUAYADWOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetonitrile
• IUPAC Traditional name: 2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}acetonitrile
• Synonyms: (5,6-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-yl)-acetonitrile

Database IDs

• MDL Number: MFCD03964568
• PubChem SID: 164287046
• PubChem CID: 2384277

CALCULATED PROPERTIES

• Acid pKa: 9.197013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8292155
• LogD (pH = 7.4): 1.8231106
• Log P: 1.829338
• Molar Refractivity: 59.0765 cm^3
• Polarizability: 20.785734 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 0.494

Product Information

• Purity: 95%