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3RO

Summary
Name:5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C13 H11 Cl N2 O4
Formal charge:0
Formula weight:294.69 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits1.7.65-[2-(3-chlorophenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(Cl)c2
InChIInChI1.03InChI=1S/C13H11ClN2O4/c14-8-3-1-2-7(6-8)4-5-9-10(12(18)19)15-13(20)16-11(9)17/h1-3,6H,4-5H2,(H,18,19)(H2,15,16,17,20)
InChIKeyInChI1.03QORUWPNKQKIBAJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)C1=C(CCc2cccc(Cl)c2)C(=O)NC(=O)N1
SMILESCACTVS3.370OC(=O)C1=C(CCc2cccc(Cl)c2)C(=O)NC(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O

218853

PDB entries from 2024-04-24

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