6-methoxy-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 160231
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: n1c(nc(cc1OC)N)SC
• Canonical SMILES: COc1cc(N)nc(n1)SC
• InChI: InChI=1S/C6H9N3OS/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9)
• InChIKey: FBAYMIJHPUCRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-methoxy-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: 6-Methoxy-2-(methylthio)-4-pyrimidinamine; 4-Amino-6-methoxy-2-(methylthio)pyrimidine; 6-Amino-4-methoxy-2-methylthiouracil

Database IDs

• CAS Number: 3289-53-0
• PubChem SID: 162254366
• PubChem CID: 4121981

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4311111
• LogD (pH = 7.4): 1.5571806
• Log P: 1.5590564
• Molar Refractivity: 47.2178 cm^3
• Polarizability: 17.140545 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 140-142°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A611945

4-Alkoxy-6-aminopyrimidine derivative.

REFERENCES

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