UU8

4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile

Created: 2021-03-19
Last modified:  2022-11-02

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count53
Aromatic Bond Count18
2D diagram of UU8
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Chemical Component Summary

Name4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
Synonyms4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
Systematic Name (OpenEye OEToolkits)4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
FormulaC24 H16 F N3 O5 S
Molecular Weight477.464
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)[S](=O)(=O)c4ccccc4)c(F)cc2C#N
SMILESOpenEye OEToolkits2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)F)N3C(=O)C=C(NC3=O)S(=O)(=O)c4ccccc4
Canonical SMILESCACTVS3.385 Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)[S](=O)(=O)c4ccccc4)c(F)cc2C#N
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccccc1Oc2cc(c(cc2C#N)F)N3C(=O)C=C(NC3=O)S(=O)(=O)c4ccccc4
InChIInChI1.03 InChI=1S/C24H16FN3O5S/c1-15-7-5-6-10-20(15)33-21-12-19(18(25)11-16(21)14-26)28-23(29)13-22(27-24(28)30)34(31,32)17-8-3-2-4-9-17/h2-13H,1H3,(H,27,30)
InChIKeyInChI1.03 UEXYFUXKLNKXPX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 156716125