Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67809
Common Name:	Bropirimine
Systematic Name:	2-amino-5-bromo-6-phenyl-1H-pyrimidin-4-one
RefMet Name:	Bropirimine
Synonyms:	2-Amino-5-bromo-4-hydroxy-6-phenylpyrimidine; 2-Amino-5-bromo-6-phenyl-4(3H)-pyrimidinone; ABPP; Bropiriminum [Latin] [PubChem Synonyms]
Exact Mass:	264.9851 (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:	C10H8BrN3O
InChIKey:	CIUUIPMOFZIWIZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazines
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives
ClassyFire direct parent:	Phenylpyrimidines
SMILES:	c1ccc(cc1)c1c(c(=O)nc(N)[nH]1)Br
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135413497
CHEBI ID:	31307
KEGG ID:	C13127
EPA CompTox DB:	DTXCID60210148
Plant Metabolite Hub(Pmhub):	MS000023205

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.