A0L

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Summary

Name:2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one
Formula:C31 H34 N6 O4
Formal charge:0
Molecular weight:554.639 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one
OpenEye OEToolkits2.0.63-[2-[4-[[2-butyl-5-[(3-~{tert}-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxidanylidene-pyrimidin-1-yl]methyl]phenyl]phenyl]-4~{H}-1,2,4-oxadiazol-5-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c5(CC4=C(N=C(CCCC)N(Cc3ccc(c1c(cccc1)C=2NC(=O)ON=2)cc3)C4=O)C)nc(C(C)(C)C)no5
InChIInChI1.03InChI=1S/C31H34N6O4/c1-6-7-12-25-32-19(2)24(17-26-33-29(36-40-26)31(3,4)5)28(38)37(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-34-30(39)41-35-27/h8-11,13-16H,6-7,12,17-18H2,1-5H3,(H,34,35,39)
InChIKeyInChI1.03NFWXOLWPQYHMBW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C
SMILESCACTVS3.385CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)Cc5nc(no5)C(C)(C)C)C
SMILESOpenEye OEToolkits2.0.6CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)Cc5nc(no5)C(C)(C)C)C