2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid

C20H17N5O4 — CID 10715476

IUPAC2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
InChIKeyNKMYAABWJWHHLH-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.93
Rot. Bonds7

About 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid

2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid (PubChem CID 10715476) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid
PubChem CID10715476
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(23)24/h1-10H,(H3,21,22)(H3,23,24)(H,26,27)
InChIKeyNKMYAABWJWHHLH-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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Related Compounds

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)-nicotinamide
CID 10548429
2,6-Bis-(3-carbamimidoyl-phenoxy)-nicotinic acid
CID 10596601
4-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10665326
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-isonicotinamide
CID 10692579
2,6-Bis(3-amidinophenoxy)pyridine-4-carboxamide
CID 10786604
2,6-Bis-(3-carbamimidoyl-phenoxy)-nicotinic acid ethyl ester
CID 10788206
3-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10831506
3,3'-[3-(Trifluoromethyl)pyridine-2,6-diyldi(oxy)]bis(benzenecarboxamidine)
CID 10835646
3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 11743193
4-[[4-[4-(2-Aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
CID 66818889

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid?
The IUPAC name of 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid (CID 10715476) is 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid is [H]/N=C(\N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of 2,6-bis(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid?
The InChIKey is NKMYAABWJWHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c21-18(22)11-3-1-5-14(7-11)28-16-9-13(20(26)27)10-17(25-16)29-15-6-2-4-12(8-15)19(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-4-carboxylic acid?
2,6-bis(3-carbamimidoylphenoxy)pyridine-4-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-4-carboxylic acid is sourced from PubChem (CID 10715476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).