Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45957
Common Name:	6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine
Systematic Name:	6-chloro-2-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
RefMet Name:	6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	187.0625 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H10ClN5
InChIKey:	DFWFIQKMSFGDCQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Triazines [C0000098]
ClassyFire subclass:	Aminotriazines [C0001693]
ClassyFire direct parent:	1,3,5-triazine-2,4-diamines [C0004734]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)Nc1nc(Cl)nc(N)n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	22563
CHEBI ID:	28212
HMDB ID:	HMDB0033249
KEGG ID:	C06559
Chemspider ID:	21157
MetaCyc ID:	CPD-801
Plant Metabolite Hub(Pmhub):	MS000000723

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y