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7AY

Summary
Name:5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile
Synonyms:JLJ651
Formula:C24 H18 Cl N3 O4
Formal charge:0
Formula weight:447.87 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-chloro-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile
OpenEye OEToolkits2.0.67-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-5-chloranyl-8-methyl-naphthalene-2-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)Cl
InChIInChI1.03InChI=1S/C24H18ClN3O4/c1-15-18-12-16(14-26)6-7-17(18)19(25)13-22(15)32-21-5-3-2-4-20(21)31-11-10-28-9-8-23(29)27-24(28)30/h2-9,12-13H,10-11H2,1H3,(H,27,29,30)
InChIKeyInChI1.03KFUNYNPQHKSQRQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(Cl)c4ccc(cc14)C#N
SMILESCACTVS3.385Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(Cl)c4ccc(cc14)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)Cl)C#N
SMILESOpenEye OEToolkits2.0.6Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)Cl)C#N

222624

PDB entries from 2024-07-17

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