5-methyl-2-(piperazin-1-yl)-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

• ChemBase ID: 253756
• Molecular Formular: C10H13N5OS
• Molecular Mass: 251.30812
• Monoisotopic Mass: 251.08408106
• SMILES: c12n(nc(s1)N1CCNCC1)c(cc(=O)n2)C
• Canonical SMILES: Cc1cc(=O)nc2n1nc(s2)N1CCNCC1
• InChI: InChI=1S/C10H13N5OS/c1-7-6-8(16)12-9-15(7)13-10(17-9)14-4-2-11-3-5-14/h6,11H,2-5H2,1H3
• InChIKey: YWURWYHGWMFFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(piperazin-1-yl)-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• IUPAC Traditional name: 5-methyl-2-(piperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• Synonyms: 5-methyl-2-piperazin-1-yl-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Database IDs

• MDL Number: MFCD09388787
• PubChem SID: 164309666
• PubChem CID: 17476056

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6832368
• LogD (pH = 7.4): -1.0900939
• Log P: 0.24918313
• Molar Refractivity: 67.7855 cm^3
• Polarizability: 25.193075 Å^3
• Polar Surface Area: 60.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): -0.687

Product Information

• Purity: 95%