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

• ChemBase ID: 26280
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: c12c(nc(n(c1=O)N)C)sc(c2c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1c(C)sc2c1c(=O)n(c(n2)C)N
• InChI: InChI=1S/C15H15N3OS/c1-8-4-6-11(7-5-8)12-9(2)20-14-13(12)15(19)18(16)10(3)17-14/h4-7H,16H2,1-3H3
• InChIKey: PUIJVCFPPSNXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422524
• PubChem SID: 160989587
• PubChem CID: 4737890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2292268
• LogD (pH = 7.4): 3.2299018
• Log P: 3.2299104
• Molar Refractivity: 83.3734 cm^3
• Polarizability: 31.395908 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false