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

• ChemBase ID: 230467
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: c12c(sc(c1C)C(=O)OCC)ncn(c2=O)N
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)n(cn2)N
• InChI: InChI=1S/C10H11N3O3S/c1-3-16-10(15)7-5(2)6-8(17-7)12-4-13(11)9(6)14/h4H,3,11H2,1-2H3
• InChIKey: XXHVFELGEGQCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01124513
• PubChem SID: 164286377
• PubChem CID: 793593

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3804183
• LogD (pH = 7.4): 1.3808444
• Log P: 1.3808497
• Molar Refractivity: 65.2484 cm^3
• Polarizability: 23.28219 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%