ethyl 5-methyl-2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 233322
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CN1CCC(CC1)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CN1CCC(CC1)C
• InChI: InChI=1S/C17H23N3O3S/c1-4-23-17(22)14-11(3)13-15(21)18-12(19-16(13)24-14)9-20-7-5-10(2)6-8-20/h10H,4-9H2,1-3H3,(H,18,19,21)
• InChIKey: XIJQPBGBLYDELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 5-methyl-2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD04639675
• PubChem SID: 164289232
• PubChem CID: 2423789

CALCULATED PROPERTIES

• Acid pKa: 9.216014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2843149
• LogD (pH = 7.4): 2.737788
• Log P: 2.7549078
• Molar Refractivity: 95.3744 cm^3
• Polarizability: 35.447384 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.729

Product Information

• Purity: 95%