ethyl 3-amino-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 230468
• Molecular Formular: C11H13N3O3S
• Molecular Mass: 267.30422
• Monoisotopic Mass: 267.06776229
• SMILES: c12c(nc(n(c1=O)N)C)sc(c2C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)n(c(n2)C)N
• InChI: InChI=1S/C11H13N3O3S/c1-4-17-11(16)8-5(2)7-9(18-8)13-6(3)14(12)10(7)15/h4,12H2,1-3H3
• InChIKey: CXBRHOAOLFTBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 3-amino-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: 3-Amino-2,5-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD00703835
• PubChem SID: 164286378
• PubChem CID: 676970

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4289696
• LogD (pH = 7.4): 1.4295411
• Log P: 1.4295485
• Molar Refractivity: 69.7389 cm^3
• Polarizability: 25.1016 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%