ethyl 4-chloro-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 232937
• Molecular Formular: C13H16ClN3O2S
• Molecular Mass: 313.80304
• Monoisotopic Mass: 313.06517545
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CN(C)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CN(C)C
• InChI: InChI=1S/C13H16ClN3O2S/c1-5-19-13(18)10-7(2)9-11(14)15-8(6-17(3)4)16-12(9)20-10/h5-6H2,1-4H3
• InChIKey: MCMGNAXSSWZJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660680
• PubChem SID: 164288847
• PubChem CID: 3735049

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7575498
• LogD (pH = 7.4): 3.563527
• Log P: 3.594532
• Molar Refractivity: 81.5337 cm^3
• Polarizability: 31.154842 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.469

Product Information

• Purity: 95%