A1IJ3

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)-1-[4-(2-oxidanylideneimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid

Created: 2024-08-03
Last modified:  2024-11-27

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count57
Aromatic Bond Count12
2D diagram of A1IJ3
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Chemical Component Summary

Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)-1-[4-(2-oxidanylideneimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)-1-[4-(2-oxidanylideneimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
FormulaC23 H19 F3 N4 O5
Molecular Weight488.416
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1c(CN2C(=O)N(C=C(C(O)=O)C2=O)c3ccc(cc3)N4CCNC4=O)cccc1C(F)(F)F
SMILESOpenEye OEToolkits2.0.7Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)N4CCNC4=O)C(=O)O
Canonical SMILESCACTVS3.385 Cc1c(CN2C(=O)N(C=C(C(O)=O)C2=O)c3ccc(cc3)N4CCNC4=O)cccc1C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)N4CCNC4=O)C(=O)O
InChIInChI1.06 InChI=1S/C23H19F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)11-30-19(31)17(20(32)33)12-29(22(30)35)16-7-5-15(6-8-16)28-10-9-27-21(28)34/h2-8,12H,9-11H2,1H3,(H,27,34)(H,32,33)
InChIKeyInChI1.06 MUZPDPKTCZSNCS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 118064462