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

• ChemBase ID: 232649
• Molecular Formular: C15H18ClN3O3S
• Molecular Mass: 355.83972
• Monoisotopic Mass: 355.07574013
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CN1CCOCC1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CN1CCOCC1
• InChI: InChI=1S/C15H18ClN3O3S/c1-3-22-15(20)12-9(2)11-13(16)17-10(18-14(11)23-12)8-19-4-6-21-7-5-19/h3-8H2,1-2H3
• InChIKey: DJIDWYASWSVLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04614038
• PubChem SID: 164288559
• PubChem CID: 2466476

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2990296
• LogD (pH = 7.4): 3.301904
• Log P: 3.3019407
• Molar Refractivity: 90.6082 cm^3
• Polarizability: 34.833153 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%