MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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pyrimethamine

	Properties	Image
MNX_ID	MNXM79913
reference	chebi:8673
formula	C₁₂H₁₃ClN₄
global charge	0
mol weight	248.717
InChIKey	WKSAUQYGYAYLPV-UHFFFAOYSA-N
InChI	InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
SMILES	CCC1=C(C2=CC=C(Cl)C=C2)C(N)=NC(N)=N1

MNX internals

InChI (mnx)	InChI=1/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
SMILES (mnx)	[CH3:1][CH2:2][C:9]1=[N:16][C:12](=[NH:15])[NH:17][C:11]([NH2:14])=[C:10]1[C:7]1=[CH:4][CH:6]=[C:8]([Cl:13])[CH:5]=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:8673 chebi:8673 WKSAUQYGYAYLPV-UHFFFAOYSA-N	pyrimethamine 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine 2,4-Diamino-5-(p-chlorophenyl)-6-ethylpyrimidine 2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine 5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine 5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine 5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine CD Chloridine Chloridyn Diaminopyritamin Ethylpyrimidine Primethamine pirimetamina pyrimethaminum
CHEBI:47343 chebi:47343	5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
kegg.compound:C07391 keggC:C07391 WKSAUQYGYAYLPV-UHFFFAOYSA-N	Pyrimethamine
kegg.drug:D00488 keggD:D00488 WKSAUQYGYAYLPV-UHFFFAOYSA-N	Pyrimethamine (JAN/USP/INN) Daraprim (TN)
hmdb:HMDB0014350 WKSAUQYGYAYLPV-UHFFFAOYSA-N	Pyrimethamine 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine 2,4-Diamino-5-(p-chlorophenyl)-6-ethylpyrimidine 2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine 5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine 5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine 5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine Aventis brand OF pyrimethamine CD Chloridin Chloridine Chloridyn Daraprim Diaminopyritamin Ethylpyrimidine Glaxo wellcome brand OF pyrimethamine GlaxoSmithKline brand OF pyrimethamine Malocide Pirimetamin Pirimetamina Primethamine Pyremethamine Pyrimethamin Pyrimethaminum Tindurine Wellcome brand OF pyrimethamine pyrimethamine
seed.compound:cpd04578 seedM:cpd04578 WKSAUQYGYAYLPV-UHFFFAOYSA-O	Pyrimethamine pyrimethamine
metacyc.compound:CPD0-1583 metacycM:CPD0-1583 WKSAUQYGYAYLPV-UHFFFAOYSA-O	pyrimethamine
hmdb:HMDB14350 keggC:M_C07391 keggD:M_D00488 seedM:M_cpd04578	secondary/obsolete/fantasy identifier