ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 232940
• Molecular Formular: C16H20ClN3O2S
• Molecular Mass: 353.8669
• Monoisotopic Mass: 353.09647558
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CN1CCCCC1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CN1CCCCC1
• InChI: InChI=1S/C16H20ClN3O2S/c1-3-22-16(21)13-10(2)12-14(17)18-11(19-15(12)23-13)9-20-7-5-4-6-8-20/h3-9H2,1-2H3
• InChIKey: ZIBVUALUJLHONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 4-chloro-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD06654952
• PubChem SID: 164288850
• PubChem CID: 2526717

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.108741
• LogD (pH = 7.4): 4.384895
• Log P: 4.389845
• Molar Refractivity: 93.6757 cm^3
• Polarizability: 35.93574 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 3.662

Product Information

• Purity: 95%