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

• ChemBase ID: 233966
• Molecular Formular: C15H13ClN2OS
• Molecular Mass: 304.79452
• Monoisotopic Mass: 304.04371173
• SMILES: c12c(c(=O)[nH]c(n1)CCl)c(c(s2)C)c1ccc(cc1)C
• Canonical SMILES: ClCc1nc2sc(c(c2c(=O)[nH]1)c1ccc(cc1)C)C
• InChI: InChI=1S/C15H13ClN2OS/c1-8-3-5-10(6-4-8)12-9(2)20-15-13(12)14(19)17-11(7-16)18-15/h3-6H,7H2,1-2H3,(H,17,18,19)
• InChIKey: PIDCUBRSOYBWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262043
• PubChem SID: 164289876
• PubChem CID: 2077888

CALCULATED PROPERTIES

• Acid pKa: 9.200552
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.063646
• LogD (pH = 7.4): 4.0576973
• Log P: 4.06373
• Molar Refractivity: 83.6425 cm^3
• Polarizability: 31.790386 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.68

Product Information

• Purity: 95%