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

• ChemBase ID: 26503
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: c12c(nc(n(c1=O)N)C)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(c(n2)C)N
• InChI: InChI=1S/C8H9N3OS/c1-4-3-6-7(13-4)10-5(2)11(9)8(6)12/h3H,9H2,1-2H3
• InChIKey: PSLGAMKWMYXUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00296897
• PubChem SID: 160989810
• PubChem CID: 689541

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0673325
• LogD (pH = 7.4): 1.0692391
• Log P: 1.0692636
• Molar Refractivity: 53.196 cm^3
• Polarizability: 18.75286 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false