5-nitrosopyrimidine-2,4,6-triamine

• ChemBase ID: 175521
• Molecular Formular: C4H6N6O
• Molecular Mass: 154.13004
• Monoisotopic Mass: 154.06030884
• SMILES: c1(nc(nc(c1N=O)N)N)N
• Canonical SMILES: O=Nc1c(N)nc(nc1N)N
• InChI: InChI=1S/C4H6N6O/c5-2-1(10-11)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)
• InChIKey: XLQQJSWJHHKLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrosopyrimidine-2,4,6-triamine
• IUPAC Traditional name: 5-nitrosopyrimidine-2,4,6-triamine
• Synonyms: 2,4,6-Triamino-5-nitrosopyrimidine; NSC 67309; NSC 677554; 5-Nitroso-2,4,6-triaminopyrimidine

Database IDs

• CAS Number: 1006-23-1
• PubChem SID: 164231431
• PubChem CID: 70504

CALCULATED PROPERTIES

• Acid pKa: 15.71032
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5715386
• LogD (pH = 7.4): 0.8043892
• Log P: 0.8083667
• Molar Refractivity: 42.9699 cm^3
• Polarizability: 13.15301 Å^3
• Polar Surface Area: 133.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Orange Solid
• Melting Point: 345-350°C dec.