3-amino-2-methyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 230469
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c12c(nc(n(c1=O)N)C)scc2c1ccccc1
• Canonical SMILES: Nn1c(C)nc2c(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C13H11N3OS/c1-8-15-12-11(13(17)16(8)14)10(7-18-12)9-5-3-2-4-6-9/h2-7H,14H2,1H3
• InChIKey: BXOLEYZBXKQEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Amino-2-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 43088-51-3
• MDL Number: MFCD00450858
• PubChem SID: 164286379
• PubChem CID: 206184

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0698376
• LogD (pH = 7.4): 2.0706182
• Log P: 2.0706282
• Molar Refractivity: 73.2759 cm^3
• Polarizability: 27.871588 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.663

Product Information

• Purity: 95%