6-chloro-2-N-ethyl-4-N-[2-(2H3)methyl(2H6)propan-2-yl]-1,3,5-triazine-2,4-diamine

• ChemBase ID: 178169
• Molecular Formular: C9H16ClN5
• Molecular Mass: 229.70984
• Monoisotopic Mass: 229.10942322
• SMILES: c1(nc(nc(n1)NC(C)(C)C)NCC)Cl
• Canonical SMILES: CCNc1nc(Cl)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
• InChIKey: FZXISNSWEXTPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-ethyl-4-N-[2-(^2H₃)methyl(^2H₆)propan-2-yl]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-ethyl-4-N-[2-(^2H₃)methyl(^2H₆)propan-2-yl]-1,3,5-triazine-2,4-diamine
• Synonyms: 6-Chloro-N2-(1,1-dimethylethyl-d9)-N4-ethyl-1,3,5-triazine-2,4-diamine; 6-Chloro-N-(1,1-dimethylethyl-d9)-N'-ethyl-1,3,5-triazine-2,4-diamine; 2-Chloro-4-(ethylamino)-6-(tert-butylamino-d9)-s-triazine; 4-Ethylamino-6-tert-(butylamino-d9)-2-chloro-S-triazine; ChlorCaragard-d9; G 13529-d9; GS 13529-d9; Gardoprim-d9; Terbutazine-d9; Terbutylazine-d9; Terbutylethylazine-d9; Tyllanex-d9; tert-Butylazine-d9; Terbuthylazine-d9

Database IDs

• PubChem SID: 164234079
• PubChem CID: 71752367

CALCULATED PROPERTIES

• Acid pKa: 14.166229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4761474
• LogD (pH = 7.4): 2.4781525
• Log P: 2.4781783
• Molar Refractivity: 66.854 cm^3
• Polarizability: 23.023024 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T110502

Labelled Terbuthylazine (T110500). A triazine herbicide.

REFERENCES

• Schenck, F., et al.: Bull Environ. Contam. Toxicol., 73, 24 (2004)