506

(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile

Created:	2012-09-19
Last modified:	2012-11-30

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1 entries where 506 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	12

2D diagram of 506

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Chemical Component Summary
Name	(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile
Systematic Name (OpenEye OEToolkits)	(E)-3-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-fluoranyl-phenoxy]-5-fluoranyl-phenyl]prop-2-enenitrile
Formula	C₂₁ H₁₅ F₂ N₃ O₄
Molecular Weight	411.358
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#C\C=C\c3cc(Oc2ccc(F)cc2OCCN1C=CC(=O)NC1=O)cc(F)c3
SMILES	CACTVS	3.370	Fc1ccc(Oc2cc(F)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)C=CC#N
Canonical SMILES	CACTVS	3.370	Fc1ccc(Oc2cc(F)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)/C=C/C#N
InChI	InChI	1.03	InChI=1S/C21H15F2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
InChIKey	InChI	1.03	USRHSVZSPKDGMT-OWOJBTEDSA-N

Related Resource References

Resource Name	Reference
PubChem	56925786
ChEMBL	CHEMBL1923492

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.