2-methylpyrimidine-4,5,6-triamine

• ChemBase ID: 178875
• Molecular Formular: C5H9N5
• Molecular Mass: 139.15846
• Monoisotopic Mass: 139.08579531
• SMILES: c1(c(nc(nc1N)C)N)N
• Canonical SMILES: Cc1nc(N)c(c(n1)N)N
• InChI: InChI=1S/C5H9N5/c1-2-9-4(7)3(6)5(8)10-2/h6H2,1H3,(H4,7,8,9,10)
• InChIKey: GVAODCNTXLTJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrimidine-4,5,6-triamine
• IUPAC Traditional name: 2-methylpyrimidine-4,5,6-triamine
• Synonyms: 2-Methyl-4,5,6-pyrimidinetriamine; 4,5,6-Triamino-2-methylpyrimidine

Database IDs

• CAS Number: 89364-18-1
• PubChem SID: 164234785
• PubChem CID: 13008750

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.019296
• LogD (pH = 7.4): -1.8459979
• Log P: -0.5346659
• Molar Refractivity: 42.0749 cm^3
• Polarizability: 13.754745 Å^3
• Polar Surface Area: 103.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: Brown Solid
• Melting Point: 214-217°C (dec.)

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T767200

Used in the synthesis of purine nucleosides.

REFERENCES

• Hawkins, M., et al.: Anal. Biochem., 298, 231 (2001)
• Melguizo, M., et al.: Nucleosides Nucleotides, 17, 175 (2001)