U8I

4-[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 U8I 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 U8I

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Chemical Component Summary
Name	4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[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)c3ccc(cc3)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3ccc(cc3)C(=O)O
Canonical SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1Cc2cccc(c2)c3ccc(cc3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3ccc(cc3)C(=O)O
InChI	InChI	1.06	InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)11-12-4-3-5-15(10-12)13-6-8-14(9-7-13)19(25)26/h3-10H,2,11H2,1H3,(H,25,26)(H4,21,22,23,24)
InChIKey	InChI	1.06	HYEFEHCIXMVHSP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168474086

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