5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 232575
• Molecular Formular: C13H17N3OS2
• Molecular Mass: 295.42358
• Monoisotopic Mass: 295.08130418
• SMILES: c12c(sc(c2C)C)nc(nc1S)CN1CCOCC1
• Canonical SMILES: Sc1nc(CN2CCOCC2)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C13H17N3OS2/c1-8-9(2)19-13-11(8)12(18)14-10(15-13)7-16-3-5-17-6-4-16/h3-7H2,1-2H3,(H,14,15,18)
• InChIKey: AWIUQIRPZYJWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: 5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-4-thiol
• Synonyms: 5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD04623498
• PubChem SID: 164288485
• PubChem CID: 2398042

CALCULATED PROPERTIES

• Acid pKa: 7.8893723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.224039
• LogD (pH = 7.4): 3.1259387
• Log P: 3.243092
• Molar Refractivity: 81.5637 cm^3
• Polarizability: 31.33562 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%