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

• ChemBase ID: 160253
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: n1(c(nc(cc1=O)N)SC)C
• Canonical SMILES: CSc1nc(N)cc(=O)n1C
• InChI: InChI=1S/C6H9N3OS/c1-9-5(10)3-4(7)8-6(9)11-2/h3H,7H2,1-2H3
• InChIKey: LYWPZKCXMFJSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-3-methyl-2-(methylsulfanyl)pyrimidin-4-one
• Synonyms: 6-Amino-3-methyl-2-(methylthio)-4(3H)-pyrimidinone; 6-Amino-3-methyl-2-(methylsulfanyl)pyrimidin-4(3H)-one; NSC 57899; 6-Amino-2-methylthio-3-methyluracil

Database IDs

• CAS Number: 54030-56-7
• PubChem SID: 162254388
• PubChem CID: 245691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58715034
• LogD (pH = 7.4): 0.5873114
• Log P: 0.5873134
• Molar Refractivity: 55.1017 cm^3
• Polarizability: 17.007132 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Powder
• Melting Point: 255-258°C

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Grant, D.M., et al.: Clin. Pharm. Ther., 33, 591 (1983)