2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid

C20H17N5O4 — CID 10596601

IUPAC2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(C(=O)O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C20H17N5O4/c21-17(22)11-3-1-5-13(9-11)28-16-8-7-15(20(26)27)19(25-16)29-14-6-2-4-12(10-14)18(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
InChIKeyAGISMPMQZWVBJT-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.93
Rot. Bonds7

About 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid

2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid (PubChem CID 10596601) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid
PubChem CID10596601
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(C(=O)O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C20H17N5O4/c21-17(22)11-3-1-5-13(9-11)28-16-8-7-15(20(26)27)19(25-16)29-14-6-2-4-12(10-14)18(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
InChIKeyAGISMPMQZWVBJT-UHFFFAOYSA-N
XLogP2.93
TPSA168.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid?
The IUPAC name of 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid (CID 10596601) is 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid is [H]/N=C(\N)c1cccc(Oc2ccc(C(=O)O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid?
The InChIKey is AGISMPMQZWVBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c21-17(22)11-3-1-5-13(9-11)28-16-8-7-15(20(26)27)19(25-16)29-14-6-2-4-12(10-14)18(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27).
What are the key properties of 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid?
2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid has a molecular weight of 391.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 10596601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).