7-{[(2-aminoethyl)sulfanyl]methyl}-2-(methoxymethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 124595
• Molecular Formular: C10H14N4O2S2
• Molecular Mass: 286.37376
• Monoisotopic Mass: 286.05581771
• SMILES: n12c(sc(n2)COC)nc(cc1=O)CSCCN
• Canonical SMILES: COCc1nn2c(s1)nc(cc2=O)CSCCN
• InChI: InChI=1S/C10H14N4O2S2/c1-16-5-8-13-14-9(15)4-7(6-17-3-2-11)12-10(14)18-8/h4H,2-3,5-6,11H2,1H3
• InChIKey: GBQMXQLNFKIALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2-aminoethyl)sulfanyl]methyl}-2-(methoxymethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-{[(2-aminoethyl)sulfanyl]methyl}-2-(methoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-(((2-aminoethyl)thio)methyl)-2-(methoxymethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Database IDs

• PubChem SID: 162218948
• PubChem CID: 51052021

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.826179
• LogD (pH = 7.4): -2.0553262
• Log P: 0.17877862
• Molar Refractivity: 75.3457 cm^3
• Polarizability: 28.553328 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true