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SummaryGeometryRelated PDB entries

658

Summary
Name:N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-amine
Formula:C15 H14 Cl N5
Formal charge:0
Formula weight:299.758 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-amine
OpenEye OEToolkits2.0.4~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n2ccc(Nc1ccc(Cl)cc1)nc2n3c(cc(n3)C)C
InChIInChI1.03InChI=1S/C15H14ClN5/c1-10-9-11(2)21(20-10)15-17-8-7-14(19-15)18-13-5-3-12(16)4-6-13/h3-9H,1-2H3,(H,17,18,19)
InChIKeyInChI1.03MYCRDMLFNQGDBT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(C)n(n1)c2nccc(Nc3ccc(Cl)cc3)n2
SMILESCACTVS3.385Cc1cc(C)n(n1)c2nccc(Nc3ccc(Cl)cc3)n2
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1cc(n(n1)c2nccc(n2)Nc3ccc(cc3)Cl)C
SMILESOpenEye OEToolkits2.0.4Cc1cc(n(n1)c2nccc(n2)Nc3ccc(cc3)Cl)C

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건을2024-07-17부터공개중

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