ethyl 4-amino-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 252081
• Molecular Formular: C11H12ClN3O2S
• Molecular Mass: 285.74988
• Monoisotopic Mass: 285.03387532
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2N)CCl
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(N)nc(n2)CCl
• InChI: InChI=1S/C11H12ClN3O2S/c1-3-17-11(16)8-5(2)7-9(13)14-6(4-12)15-10(7)18-8/h3-4H2,1-2H3,(H2,13,14,15)
• InChIKey: LMBQENNTVROIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 4-amino-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD07850258
• PubChem SID: 164307991
• PubChem CID: 9115293

CALCULATED PROPERTIES

• Acid pKa: 19.902718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2679374
• LogD (pH = 7.4): 3.2694046
• Log P: 3.2694235
• Molar Refractivity: 72.0057 cm^3
• Polarizability: 27.004305 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.28

Product Information

• Purity: 95%