DQ9

2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]ethanoic acid

Created:	2019-08-21
Last modified:	2019-12-04

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1 entries where DQ9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	18

2D diagram of DQ9

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Chemical Component Summary
Name	2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]ethanoic acid
Formula	C₂₁ H₂₁ Cl N₄ O₄
Molecular Weight	428.869
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1nc(N)c(c(CCCOc2cccc(OCC(O)=O)c2)n1)c3cccc(Cl)c3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c3)OCC(=O)O
Canonical SMILES	CACTVS	3.385	Nc1nc(N)c(c(CCCOc2cccc(OCC(O)=O)c2)n1)c3cccc(Cl)c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c3)OCC(=O)O
InChI	InChI	1.03	InChI=1S/C21H21ClN4O4/c22-14-5-1-4-13(10-14)19-17(25-21(24)26-20(19)23)8-3-9-29-15-6-2-7-16(11-15)30-12-18(27)28/h1-2,4-7,10-11H,3,8-9,12H2,(H,27,28)(H4,23,24,25,26)
InChIKey	InChI	1.03	ABYWMEUIIHLYOL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	145704640

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