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

• ChemBase ID: 85201
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: n1(c(=O)c2c(nc1C)scc2c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)c1csc2c1c(=O)n(c(n2)C)N
• InChI: InChI=1S/C14H13N3OS/c1-8-3-5-10(6-4-8)11-7-19-13-12(11)14(18)17(15)9(2)16-13/h3-7H,15H2,1-2H3
• InChIKey: IDKVVFFQVJOGDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methyl-5-(4-methylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-amino-2-methyl-5-(4-methylphenyl)-3,4-dihydrothieno[2,3-d]pyrimidin-4-one; 3-amino-2-methyl-5-(4-methylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00704310
• PubChem SID: 162072317
• PubChem CID: 692012

CALCULATED PROPERTIES

• Log P: 2.5840495
• Molar Refractivity: 78.3171 cm^3
• Polarizability: 29.63477 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.583343
• LogD (pH = 7.4): 2.5840406

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.162

Product Information

• Purity: 95%