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- ChemComp-CP6: 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CP6
NameName: 5-(4-chloro-phenyl)-6-ethyl-pyrimidine-2,4-diamine / Synonyms: PYRIMETHAMINE
Commentmedication, antiparasitic*YM

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Chemical information

Composition
Formula: C12H13ClN4 / Number of atoms: 30 / Formula weight: 248.711 / Formal charge: 0
Others

1j3j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CP6 / Model coordinates PDB-ID: 1J3J
History
Create componentFeb 7, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Clc2ccc(c1c(nc(nc1CC)N)N)cc2
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03WKSAUQYGYAYLPV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.05-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine

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PDB entries

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