4-methoxy-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 251998
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: c12c(sc(c1C)C(=O)O)nc(nc2OC)CN1CCCCC1
• Canonical SMILES: COc1nc(CN2CCCCC2)nc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C15H19N3O3S/c1-9-11-13(21-2)16-10(8-18-6-4-3-5-7-18)17-14(11)22-12(9)15(19)20/h3-8H2,1-2H3,(H,19,20)
• InChIKey: SMNUTPVLSOTQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 4-methoxy-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 4-methoxy-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD07847877
• PubChem SID: 164307908
• PubChem CID: 9106666

CALCULATED PROPERTIES

• Acid pKa: 2.8456597
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.37606996
• LogD (pH = 7.4): -0.31293282
• Log P: 0.42091334
• Molar Refractivity: 85.0686 cm^3
• Polarizability: 32.58541 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.848

Product Information

• Purity: 95%