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CHEBI:180882 - Temelastine

ChEBI IDCHEBI:180882
ChEBI NameTemelastine
Stars
Last Modified23 January 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H24BrN5O
Net Charge0
Average Mass442.361
Monoisotopic Mass441.11642
SMILESCc1ccc(Cc2cnc(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
InChIInChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)
InChIKeyOGEAASSLWZDQBM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) Article
ChEBI Ontology
Outgoing Relation(s)
Temelastine (CHEBI:180882) is a pyrimidone (CHEBI:38337)
IUPAC Name 
2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1H-pyrimidin-6-one
Manual XrefsDatabases
HMDB0240244HMDB
50101ChemSpider
D06063KEGG DRUG
Registry NumbersSources
CAS:86181-42-2ChemIDplus