1-(diamino-1,3,5-triazin-2-yl)guanidine

• ChemBase ID: 169810
• Molecular Formular: C4H8N8
• Molecular Mass: 168.15992
• Monoisotopic Mass: 168.0871923
• SMILES: c1(nc(nc(n1)NC(=N)N)N)N
• Canonical SMILES: NC(=N)Nc1nc(N)nc(n1)N
• InChI: InChI=1S/C4H8N8/c5-1(6)9-4-11-2(7)10-3(8)12-4/h(H8,5,6,7,8,9,10,11,12)
• InChIKey: QLVPICNVQBBOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diamino-1,3,5-triazin-2-yl)guanidine
• IUPAC Traditional name: 1-(diamino-1,3,5-triazin-2-yl)guanidine
• Synonyms: N-(4-amino-3,6-dihydro-6-imino-1,3,5-triazin-2-yl)guanidine; (4,6-diamino-1,3,5-triazin-2-yl)guanidine; (4,6-Diamino-s-triazin-2-yl)guanidine; (Aminoiminomethyl)-1,3,5-triazine-2,4,6-triamine; Monoguanylmelamine; Guanylmelamine

Database IDs

• CAS Number: 4405-08-7
• PubChem SID: 162263942
• PubChem CID: 428203

CALCULATED PROPERTIES

• Acid pKa: 15.736282
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -3.1390321
• LogD (pH = 7.4): -1.2782313
• Log P: -0.7917688
• Molar Refractivity: 57.8942 cm^3
• Polarizability: 14.922786 Å^3
• Polar Surface Area: 152.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G844250

A guanidino compound with with antitumor activity; neoplasm inhibitor.

REFERENCES

• Tomomatsu, H. et al.: Acta Med. Univ. Kagosh., 17, 99 (1975)