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5ZT

Summary
Name:6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione
Formula:C16 H17 Cl N4 O4
Formal charge:0
Formula weight:364.784 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione
OpenEye OEToolkits2.0.76-[4-[3-chloranyl-4-(hydroxymethyl)phenyl]piperazin-1-yl]carbonyl-5~{H}-pyrimidine-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(C=1CC(=O)NC(=O)N=1)N1CCN(CC1)c1ccc(CO)c(Cl)c1
InChIInChI1.03InChI=1S/C16H17ClN4O4/c17-12-7-11(2-1-10(12)9-22)20-3-5-21(6-4-20)15(24)13-8-14(23)19-16(25)18-13/h1-2,7,22H,3-6,8-9H2,(H,19,23,25)
InChIKeyInChI1.03LOQJVSKMCQMDKR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OCc1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=NC(=O)NC(=O)C3
SMILESCACTVS3.385OCc1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=NC(=O)NC(=O)C3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1N2CCN(CC2)C(=O)C3=NC(=O)NC(=O)C3)Cl)CO
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1N2CCN(CC2)C(=O)C3=NC(=O)NC(=O)C3)Cl)CO

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PDB entries from 2024-07-17

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