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

• ChemBase ID: 233924
• Molecular Formular: C13H17ClN2OS
• Molecular Mass: 284.80488
• Monoisotopic Mass: 284.07501185
• SMILES: c12c(nc([nH]c2=O)CCl)sc(c1CC(CC)C)C
• Canonical SMILES: CCC(Cc1c(C)sc2c1c(=O)[nH]c(n2)CCl)C
• InChI: InChI=1S/C13H17ClN2OS/c1-4-7(2)5-9-8(3)18-13-11(9)12(17)15-10(6-14)16-13/h7H,4-6H2,1-3H3,(H,15,16,17)
• InChIKey: FGTXBJHANYVYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05261211
• PubChem SID: 164289834
• PubChem CID: 3865965

CALCULATED PROPERTIES

• Acid pKa: 9.271957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.037133
• LogD (pH = 7.4): 4.0321164
• Log P: 4.0372295
• Molar Refractivity: 76.8579 cm^3
• Polarizability: 28.26193 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.62

Product Information

• Purity: 95%