2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid

C22H20N4O6 — CID 135415156

IUPAC2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C(=O)N(C)C)c3)n2)c1
InChIInChI=1S/C22H20N4O6/c1-26(2)21(28)13-4-3-5-15(8-13)31-18-10-14(22(29)30)11-19(25-18)32-17-9-12(20(23)24)6-7-16(17)27/h3-11,27H,1-2H3,(H3,23,24)(H,29,30)
InChIKeyRPCHETUIUZUTRF-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.06
Rot. Bonds7

About 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid

2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid (PubChem CID 135415156) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid
PubChem CID135415156
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C(=O)N(C)C)c3)n2)c1
InChIInChI=1S/C22H20N4O6/c1-26(2)21(28)13-4-3-5-15(8-13)31-18-10-14(22(29)30)11-19(25-18)32-17-9-12(20(23)24)6-7-16(17)27/h3-11,27H,1-2H3,(H3,23,24)(H,29,30)
InChIKeyRPCHETUIUZUTRF-UHFFFAOYSA-N
XLogP3.06
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

{[2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-dimethylcarbamoyl-phenoxy)-3,5-difluoro-pyridin-4-yl]-methyl-amino}-acetic acid
CID 135426905
{4-[2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-dimethylcarbamoyl-phenoxy)-3,5-difluoro-pyridin-4-yloxy]-piperidin-1-yl}-acetic acid
CID 135531345
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
CID 135546147
(2S,4R)-4-[2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-dimethylcarbamoyl-phenoxy)-3,5-difluoro-pyridin-4-yloxy]-pyrrolidine-2-carboxylic acid ethyl ester
CID 135426949
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid ethyl ester
CID 10526100
3-[6-(5-Carbamimidoyl-2-methoxy-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 10623670
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-isonicotinamide
CID 10692579
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 10715476
2,6-Bis(3-amidinophenoxy)pyridine-4-carboxamide
CID 10786604
3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 11743193
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 135474643
3-[6-(5-Carbamimidoyl-2-hydroxy-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 135537603

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid (CID 135415156) is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid is [H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C(=O)N(C)C)c3)n2)c1.
What is the InChIKey of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid?
The InChIKey is RPCHETUIUZUTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-26(2)21(28)13-4-3-5-15(8-13)31-18-10-14(22(29)30)11-19(25-18)32-17-9-12(20(23)24)6-7-16(17)27/h3-11,27H,1-2H3,(H3,23,24)(H,29,30).
What are the key properties of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid?
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid has a molecular weight of 436.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 135415156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).