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

• ChemBase ID: 230587
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: c12c(ncn(c1=O)N)sc(c2C)C
• Canonical SMILES: Cc1sc2c(c1C)c(=O)n(cn2)N
• InChI: InChI=1S/C8H9N3OS/c1-4-5(2)13-7-6(4)8(12)11(9)3-10-7/h3H,9H2,1-2H3
• InChIKey: MQNDLLCWPVBUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32973-77-6
• MDL Number: MFCD01847774
• PubChem SID: 164286497
• PubChem CID: 722254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5332446
• LogD (pH = 7.4): 1.5339769
• Log P: 1.5339862
• Molar Refractivity: 53.7467 cm^3
• Polarizability: 18.67329 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.024

Product Information

• Purity: 95%