2-amino-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 262179
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: c12c(c(=O)[nH]c(n1)N)c(c(s2)C)C
• Canonical SMILES: Nc1nc2sc(c(c2c(=O)[nH]1)C)C
• InChI: InChI=1S/C8H9N3OS/c1-3-4(2)13-7-5(3)6(12)10-8(9)11-7/h1-2H3,(H3,9,10,11,12)
• InChIKey: KORPXGLOFKSLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-amino-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD07759272
• PubChem SID: 164318089
• PubChem CID: 12659532

CALCULATED PROPERTIES

• Acid pKa: 11.0633545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5004151
• LogD (pH = 7.4): 1.601832
• Log P: 1.6027818
• Molar Refractivity: 52.5519 cm^3
• Polarizability: 18.400167 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 353 - 355°C
• Hydrophobicity(logP): 0.939

Product Information

• Purity: 95%