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

C21H20N4O5 — CID 135490911

IUPAC2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(N(C)C)c3)n2)c1
InChIInChI=1S/C21H20N4O5/c1-25(2)14-4-3-5-15(11-14)29-18-9-13(21(27)28)10-19(24-18)30-17-8-12(20(22)23)6-7-16(17)26/h3-11,26H,1-2H3,(H3,22,23)(H,27,28)
InChIKeyNQEZOAWZPBBAGJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.42
Rot. Bonds7

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

2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid (PubChem CID 135490911) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid
PubChem CID135490911
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(N(C)C)c3)n2)c1
InChIInChI=1S/C21H20N4O5/c1-25(2)14-4-3-5-15(11-14)29-18-9-13(21(27)28)10-19(24-18)30-17-8-12(20(22)23)6-7-16(17)26/h3-11,26H,1-2H3,(H3,22,23)(H,27,28)
InChIKeyNQEZOAWZPBBAGJ-UHFFFAOYSA-N
XLogP3.42
TPSA141.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.42
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
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
CID 135546147
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid ethyl ester
CID 10526100
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 10715476
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(2-methyl-imidazol-1-yl)-phenoxy]-isonicotinic acid
CID 135404808
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-imidazol-1-yl-phenoxy)-isonicotinic acid
CID 135406499
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(4-methyl-imidazol-1-yl)-phenoxy]-isonicotinic acid
CID 135407592
3-[6-(3-Dimethylamino-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-4-hydroxy-benzamidine
CID 135409826
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-dimethylcarbamoyl-phenoxy)-isonicotinic acid
CID 135415156
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
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)-phenoxy]-isonicotinic acid
CID 135546170

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid (CID 135490911) is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid is [H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(N(C)C)c3)n2)c1.
What is the InChIKey of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid?
The InChIKey is NQEZOAWZPBBAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-25(2)14-4-3-5-15(11-14)29-18-9-13(21(27)28)10-19(24-18)30-17-8-12(20(22)23)6-7-16(17)26/h3-11,26H,1-2H3,(H3,22,23)(H,27,28).
What are the key properties of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid?
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid has a molecular weight of 408.41 g/mol, XLogP of 3.42, 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-(dimethylamino)phenoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 135490911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).