Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help

A1DC1

Summary
Name:5-methyl-6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Formula:C16 H15 Cl3 N4 O3
Formal charge:0
Formula weight:417.674 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.525-methyl-6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits3.1.0.05-methyl-6-[4-[3,4,5-tris(chloranyl)phenyl]piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(C=1NC(=O)NC(=O)C=1C)N1CCN(CC1)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI1.06InChI=1S/C16H15Cl3N4O3/c1-8-13(20-16(26)21-14(8)24)15(25)23-4-2-22(3-5-23)9-6-10(17)12(19)11(18)7-9/h6-7H,2-5H2,1H3,(H2,20,21,24,26)
InChIKeyInChI1.06IWWWIHTYOGEXPL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(Cl)c(Cl)c(Cl)c3
SMILESCACTVS3.385CC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(Cl)c(Cl)c(Cl)c3
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(c(c(c3)Cl)Cl)Cl
SMILESOpenEye OEToolkits3.1.0.0CC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(c(c(c3)Cl)Cl)Cl

259351

PDB entries from 2026-09-09

PDB statisticsPDBj update infoContact PDBjnumon