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SummaryGeometryRelated PDB entries

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Summary
Name:5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
Formula:C14 H16 Cl2 N6
Formal charge:0
Formula weight:339.223 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits2.0.55-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ncc(c(n1)N)N3CCN(c2cc(c(Cl)cc2)Cl)CC3)N
InChIInChI1.03InChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
InChIKeyInChI1.03YYBKNWXCJMWHIP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1ncc(N2CCN(CC2)c3ccc(Cl)c(Cl)c3)c(N)n1
SMILESCACTVS3.385Nc1ncc(N2CCN(CC2)c3ccc(Cl)c(Cl)c3)c(N)n1
SMILES_CANONICALOpenEye OEToolkits2.0.5c1cc(c(cc1N2CCN(CC2)c3cnc(nc3N)N)Cl)Cl
SMILESOpenEye OEToolkits2.0.5c1cc(c(cc1N2CCN(CC2)c3cnc(nc3N)N)Cl)Cl

224931

PDB entries from 2024-09-11

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