methyl 2-{4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}acetate

• ChemBase ID: 252604
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c12c(sc(c2C)C)nc(nc1N)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nc(N)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C11H13N3O2S/c1-5-6(2)17-11-9(5)10(12)13-7(14-11)4-8(15)16-3/h4H2,1-3H3,(H2,12,13,14)
• InChIKey: PUZDUQRBQIHJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}acetate
• Synonyms: methyl (4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)acetate

Database IDs

• MDL Number: MFCD08444427
• PubChem SID: 164308514
• PubChem CID: 16227322

CALCULATED PROPERTIES

• Acid pKa: 19.45252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7031066
• LogD (pH = 7.4): 2.7051132
• Log P: 2.705139
• Molar Refractivity: 66.864 cm^3
• Polarizability: 25.04161 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.11

Product Information

• Purity: 95%