2-amino-7-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 231711
• Molecular Formular: C6H6N4OS
• Molecular Mass: 182.20304
• Monoisotopic Mass: 182.02623183
• SMILES: n12c(sc(n1)N)nc(cc2=O)C
• Canonical SMILES: Cc1cc(=O)n2c(n1)sc(n2)N
• InChI: InChI=1S/C6H6N4OS/c1-3-2-4(11)10-6(8-3)12-5(7)9-10/h2H,1H3,(H2,7,9)
• InChIKey: BUKDQMJGUPDVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 2-amino-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 2-Amino-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Database IDs

• CAS Number: 31737-02-7
• MDL Number: MFCD00466623
• PubChem SID: 164287621
• PubChem CID: 700998

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6976227
• LogD (pH = 7.4): 0.6976293
• Log P: 0.69762933
• Molar Refractivity: 47.1608 cm^3
• Polarizability: 17.062384 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 335 - 337°C
• Hydrophobicity(logP): -1.327

Product Information

• Purity: 95%