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KBT

Summary
Name:3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile
Formula:C20 H23 N3 O3
Formal charge:0
Formula weight:353.415 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.6.13-(3-butyl-2,6-dioxo-5-propan-2-yl-pyrimidin-4-yl)carbonyl-5-methyl-benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.352CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C
SMILESCACTVS3.352CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.0CCCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C
SMILESOpenEye OEToolkits1.7.0CCCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C
InChIInChI1.03InChI=1S/C20H23N3O3/c1-5-6-7-23-17(16(12(2)3)19(25)22-20(23)26)18(24)15-9-13(4)8-14(10-15)11-21/h8-10,12H,5-7H2,1-4H3,(H,22,25,26)
InChIKeyInChI1.03PPJRWFFVCKGABJ-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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