XJT

3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid

Created: 2022-11-23
Last modified:  2023-12-13

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count59
Aromatic Bond Count18
2D diagram of XJT
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Chemical Component Summary

Name3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
Systematic Name (OpenEye OEToolkits)3-[2-[3-[2,4-bis(azanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid
FormulaC23 H23 F3 N4 O4
Molecular Weight476.448
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Nc1nc(c2cc(ccc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
SMILESCACTVS3.385Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3cccc(c3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3cccc(c3)C(F)(F)F
Canonical SMILESCACTVS3.385 Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3cccc(c3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3cccc(c3)C(F)(F)F
InChIInChI1.06 InChI=1S/C23H23F3N4O4/c24-23(25,26)16-7-3-6-15(13-16)19-20(21(27)30-22(28)29-19)34-12-4-11-33-17-8-2-1-5-14(17)9-10-18(31)32/h1-3,5-8,13H,4,9-12H2,(H,31,32)(H4,27,28,29,30)
InChIKeyInChI1.06 DHSSDBBWRIMIDY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 169452179