2-(piperazin-1-ylmethyl)-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one hydrochloride

• ChemBase ID: 248798
• Molecular Formular: C15H17ClN4OS2
• Molecular Mass: 368.90468
• Monoisotopic Mass: 368.05323086
• SMILES: c12c(nc([nH]c1=O)CN1CCNCC1)scc2c1sccc1.Cl
• Canonical SMILES: O=c1[nH]c(CN2CCNCC2)nc2c1c(cs2)c1cccs1.Cl
• InChI: InChI=1S/C15H16N4OS2.ClH/c20-14-13-10(11-2-1-7-21-11)9-22-15(13)18-12(17-14)8-19-5-3-16-4-6-19;/h1-2,7,9,16H,3-6,8H2,(H,17,18,20);1H
• InChIKey: KBACEJAKJDCLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-ylmethyl)-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one hydrochloride
• IUPAC Traditional name: 2-(piperazin-1-ylmethyl)-5-(thiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one hydrochloride
• Synonyms: 2-(piperazin-1-ylmethyl)-5-thien-2-ylthieno[2,3-d]pyrimidin-4(3H)-one hydrochloride

Database IDs

• MDL Number: MFCD06679322
• PubChem SID: 164304708
• PubChem CID: 43810434

CALCULATED PROPERTIES

• Acid pKa: 8.896716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6064274
• LogD (pH = 7.4): -0.2743769
• Log P: 0.9268302
• Molar Refractivity: 89.8661 cm^3
• Polarizability: 34.811897 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.61

Product Information

• Purity: 95%
• Salt Data: HCl