6-amino-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 795906
• Molecular Formular: C5H7N3OS
• Molecular Mass: 157.19358
• Monoisotopic Mass: 157.03098286
• SMILES: c1c(=O)[nH]c(nc1N)SC
• Canonical SMILES: CSc1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C5H7N3OS/c1-10-5-7-3(6)2-4(9)8-5/h2H,1H3,(H3,6,7,8,9)
• InChIKey: PXYQQKWEFDEUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-(methylsulfanyl)-3H-pyrimidin-4-one
• Synonyms: 6-AMino-2-Methylthio-4[3H]pyriMidinone

Database IDs

• CAS Number: 1074-41-5

CALCULATED PROPERTIES

• Acid pKa: 7.6427484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36069465
• LogD (pH = 7.4): 0.19466063
• Log P: 0.36363736
• Molar Refractivity: 50.205 cm^3
• Polarizability: 15.178124 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%