1YR

(2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile

Created:	2013-08-07
Last modified:	2020-06-05

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1 entries where 1YR 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 1YR

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Chemical Component Summary
Name	(2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
Synonyms	(E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile
Systematic Name (OpenEye OEToolkits)	(E)-3-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-chloranyl-phenoxy]-5-bromanyl-phenyl]prop-2-enenitrile
Formula	C₂₁ H₁₅ Br Cl N₃ O₄
Molecular Weight	488.719
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#C\C=C\c3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)cc(Br)c3
SMILES	CACTVS	3.385	Clc1ccc(Oc2cc(Br)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Br)C=CC#N
Canonical SMILES	CACTVS	3.385	Clc1ccc(Oc2cc(Br)cc(/C=C/C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Br)/C=C/C#N
InChI	InChI	1.03	InChI=1S/C21H15BrClN3O4/c22-15-10-14(2-1-6-24)11-17(12-15)30-18-4-3-16(23)13-19(18)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	CDXBVRNWNVMMGU-OWOJBTEDSA-N

Related Resource References

Resource Name	Reference
PubChem	71507684

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