ethyl 5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 250923
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CN1CCOCC1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CN1CCOCC1
• InChI: InChI=1S/C15H19N3O4S/c1-3-22-15(20)12-9(2)11-13(19)16-10(17-14(11)23-12)8-18-4-6-21-7-5-18/h3-8H2,1-2H3,(H,16,17,19)
• InChIKey: VFQBNOMWORSWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD04621963
• PubChem SID: 164306833
• PubChem CID: 338125

CALCULATED PROPERTIES

• Acid pKa: 9.214987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3951614
• LogD (pH = 7.4): 1.3931428
• Log P: 1.3990222
• Molar Refractivity: 87.7583 cm^3
• Polarizability: 32.526855 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%