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

• ChemBase ID: 251999
• Molecular Formular: C13H15N3O4S
• Molecular Mass: 309.3409
• Monoisotopic Mass: 309.07832698
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CN1CCOCC1
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CN1CCOCC1
• InChI: InChI=1S/C13H15N3O4S/c1-7-9-11(17)14-8(6-16-2-4-20-5-3-16)15-12(9)21-10(7)13(18)19/h2-6H2,1H3,(H,18,19)(H,14,15,17)
• InChIKey: NYUMVODRHGCRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07847874
• PubChem SID: 164307909
• PubChem CID: 9070874

CALCULATED PROPERTIES

• Acid pKa: 2.7014296
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6365129
• LogD (pH = 7.4): -2.7622223
• Log P: -0.25758925
• Molar Refractivity: 78.2406 cm^3
• Polarizability: 28.646261 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -1.954

Product Information

• Purity: 95%