2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid

C22H19N5O5 — CID 135546147

IUPAC2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCCN4)c3)n2)c1
InChIInChI=1S/C22H19N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-5,8-11,28H,6-7H2,(H3,23,24)(H,25,26)(H,29,30)
InChIKeyKDDSLUYCOZXRQI-UHFFFAOYSA-N
MW433.42 g/mol
LogP2.70
Rot. Bonds7

About 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid

2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid (PubChem CID 135546147) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
PubChem CID135546147
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCCN4)c3)n2)c1
InChIInChI=1S/C22H19N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-5,8-11,28H,6-7H2,(H3,23,24)(H,25,26)(H,29,30)
InChIKeyKDDSLUYCOZXRQI-UHFFFAOYSA-N
XLogP2.70
TPSA163.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 10715476
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
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(1-methyl-1H-imidazol-2-yl)-phenoxy]-isonicotinic acid
CID 135548205
2-(3-Carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid
CID 11080299
2-(5-Carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
CID 135404142
2-[3-(2-Aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid
CID 135471605
2-(5-Carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid
CID 135490911
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(1,4,4-trimethyl-4,5-dihydro-1H-imidazol-2-yl)-phenoxy]-isonicotinic acid
CID 136029174
2-[Amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1H-imidazol-2-YL)phenoxy]pyridine-4-carboxylic acid
CID 4470383

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid (CID 135546147) is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid is [H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCCN4)c3)n2)c1.
What is the InChIKey of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The InChIKey is KDDSLUYCOZXRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-5,8-11,28H,6-7H2,(H3,23,24)(H,25,26)(H,29,30).
What are the key properties of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid has a molecular weight of 433.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 135546147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).