5,6-dimethyl-2-(piperazin-1-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one dihydrochloride

• ChemBase ID: 246641
• Molecular Formular: C13H20Cl2N4OS
• Molecular Mass: 351.2951
• Monoisotopic Mass: 350.07348764
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCNCC1)c(c(s2)C)C.Cl.Cl
• Canonical SMILES: O=c1[nH]c(CN2CCNCC2)nc2c1c(C)c(s2)C.Cl.Cl
• InChI: InChI=1S/C13H18N4OS.2ClH/c1-8-9(2)19-13-11(8)12(18)15-10(16-13)7-17-5-3-14-4-6-17;;/h14H,3-7H2,1-2H3,(H,15,16,18);2*1H
• InChIKey: NCOYFVKILWOWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-(piperazin-1-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one dihydrochloride
• IUPAC Traditional name: 5,6-dimethyl-2-(piperazin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one dihydrochloride
• Synonyms: 5,6-dimethyl-2-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4(3H)-one dihydrochloride

Database IDs

• MDL Number: MFCD08447200
• PubChem SID: 164302551
• PubChem CID: 17570940

CALCULATED PROPERTIES

• Acid pKa: 9.552822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8738706
• LogD (pH = 7.4): -0.5452676
• Log P: 0.6867492
• Molar Refractivity: 77.9375 cm^3
• Polarizability: 28.735815 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.805

Product Information

• Purity: 95%
• Salt Data: 2HCl