U8Y

3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid

Created:	2023-05-24
Last modified:	2023-08-23

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1 entries where U8Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	18

2D diagram of U8Y

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Chemical Component Summary
Name	3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
Formula	C₂₀ H₂₀ N₄ O₂
Molecular Weight	348.398
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3cccc(c3)C(=O)O
Canonical SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3cccc(c3)C(=O)O
InChI	InChI	1.06	InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)10-12-5-3-6-13(9-12)14-7-4-8-15(11-14)19(25)26/h3-9,11H,2,10H2,1H3,(H,25,26)(H4,21,22,23,24)
InChIKey	InChI	1.06	KNRZVDGLNIKBGJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168474087

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