4-chloro-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 241417
• Molecular Formular: C11H13ClN2S
• Molecular Mass: 240.75232
• Monoisotopic Mass: 240.04879711
• SMILES: c12c(c(nc(n1)C)Cl)c(cs2)CC(C)C
• Canonical SMILES: CC(Cc1csc2c1c(Cl)nc(n2)C)C
• InChI: InChI=1S/C11H13ClN2S/c1-6(2)4-8-5-15-11-9(8)10(12)13-7(3)14-11/h5-6H,4H2,1-3H3
• InChIKey: ZCQYWAMMEQOPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660735
• PubChem SID: 164297327
• PubChem CID: 4961605

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.273715
• LogD (pH = 7.4): 4.2737274
• Log P: 4.273728
• Molar Refractivity: 65.2973 cm^3
• Polarizability: 25.053127 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 4.005

Product Information

• Purity: 95%