ethyl 4-amino-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 252827
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2N)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(N)nc(n2)C
• InChI: InChI=1S/C11H13N3O2S/c1-4-16-11(15)8-5(2)7-9(12)13-6(3)14-10(7)17-8/h4H2,1-3H3,(H2,12,13,14)
• InChIKey: OMDWYJFDWFUGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691170
• PubChem SID: 164308737
• PubChem CID: 14896206

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5702302
• LogD (pH = 7.4): 2.690468
• Log P: 2.6922429
• Molar Refractivity: 67.2525 cm^3
• Polarizability: 25.046215 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%