2-N-[(2,2,3,3-2H4)cyclopropyl]-1,3,5-triazine-2,4,6-triamine

• ChemBase ID: 165316
• Molecular Formular: C6H10N6
• Molecular Mass: 166.1838
• Monoisotopic Mass: 166.09669435
• SMILES: c1(nc(nc(n1)NC1CC1)N)N
• Canonical SMILES: Nc1nc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)
• InChIKey: LVQDKIWDGQRHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-[(2,2,3,3-^2H₄)cyclopropyl]-1,3,5-triazine-2,4,6-triamine
• IUPAC Traditional name: 2-N-[(2,2,3,3-^2H₄)cyclopropyl]-1,3,5-triazine-2,4,6-triamine
• Synonyms: N2-(Cyclopropyl-d4)-1,3,5-triazine-2,4,6-triamine; 2,4-Diamino-6-(cyclopropylamino-d4)-s-triazine; CGA 72662-d4; Citation-d4; Cyclopropylmelamine-d4; Larvadex-d4; N-(Cyclopropyl-d4)-1,3,5-triazine-2,4,6-triamine; Neporex-d4; Patron-d4; Trigard-d4; Vetrazin-d4; Vetrazine-d4; Cyromazine-d4

Database IDs

• CAS Number: 1219804-19-9
• PubChem SID: 162259449
• PubChem CID: 71315143

CALCULATED PROPERTIES

• Acid pKa: 14.864383
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7363286
• LogD (pH = 7.4): -0.79316896
• Log P: 0.17258084
• Molar Refractivity: 49.1654 cm^3
• Polarizability: 15.928632 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 201-203°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C989302

Labelled Cyromazine (C989300). Insect growth regulator. Insecticide.

REFERENCES

• Hall, R.D., et al.: J. Econ. Entomol., 73, 564 (1980)
• Hart, R.J., et al.: Aust. Vet. J., 59, 104 (1980)