HIJ

3-(2-{3-[(2,4-diamino-6-phenylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid

Created:	2023-07-21
Last modified:	2024-08-28

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1 entries where HIJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	18

2D diagram of HIJ

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Chemical Component Summary
Name	3-(2-{3-[(2,4-diamino-6-phenylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
Systematic Name (OpenEye OEToolkits)	3-[2-[3-[2,4-bis(azanyl)-6-phenyl-pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid
Formula	C₂₂ H₂₄ N₄ O₄
Molecular Weight	408.45
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1nc(c2ccccc2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
SMILES	CACTVS	3.385	Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O
Canonical SMILES	CACTVS	3.385	Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O
InChI	InChI	1.06	InChI=1S/C22H24N4O4/c23-21-20(19(25-22(24)26-21)16-8-2-1-3-9-16)30-14-6-13-29-17-10-5-4-7-15(17)11-12-18(27)28/h1-5,7-10H,6,11-14H2,(H,27,28)(H4,23,24,25,26)
InChIKey	InChI	1.06	MQBJSOKWHAUCTM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	171920657

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