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CHEBI:91029 - ethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate

ChEBI IDCHEBI:91029
ChEBI Nameethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate
Stars
DefinitionA pyrimidinecarboxylate ester that is the ethyl ester of 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylic acid.
Last Modified29 January 2016
SubmitterSteve
DownloadsMolfile
FormulaC8H15ClN2O2S
Net Charge0
Average Mass238.740
Monoisotopic Mass238.05428
SMILESCCOC(=O)C1CNC(SC)NC1Cl
InChIInChI=1S/C8H15ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h5-6,8,10-11H,3-4H2,1-2H3
InChIKeyFYMQTZHJHCECFW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) - MetaboLights (MTBLS149)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
ethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate (CHEBI:91029) is a aliphatic sulfide (CHEBI:22327)
ethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate (CHEBI:91029) is a aminal (CHEBI:35412)
ethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate (CHEBI:91029) is a amino-acid ester (CHEBI:46668)
ethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate (CHEBI:91029) is a pyrimidinecarboxylate ester (CHEBI:48451)
IUPAC Name 
ethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate
Synonyms  Source
EBD2839740ChEBI
ethyl 4-chloro-2-(methylthio)hexahydropyrimidine-5-carboxylateChEBI