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

• ChemBase ID: 230811
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c12c(ncn(c1=O)N)sc(c2c1ccccc1)C
• Canonical SMILES: Cc1sc2c(c1c1ccccc1)c(=O)n(cn2)N
• InChI: InChI=1S/C13H11N3OS/c1-8-10(9-5-3-2-4-6-9)11-12(18-8)15-7-16(14)13(11)17/h2-7H,14H2,1H3
• InChIKey: GBMVUXFVGAPDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02655063
• PubChem SID: 164286721
• PubChem CID: 829553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6672726
• LogD (pH = 7.4): 2.6677837
• Log P: 2.6677902
• Molar Refractivity: 73.8417 cm^3
• Polarizability: 27.79028 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%