2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid

C20H17N5O5 — CID 135474643

IUPAC2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(/C(N)=N/[H])ccc3O)n2)c1
InChIInChI=1S/C20H17N5O5/c21-18(22)10-2-1-3-13(6-10)29-16-8-12(20(27)28)9-17(25-16)30-15-7-11(19(23)24)4-5-14(15)26/h1-9,26H,(H3,21,22)(H3,23,24)(H,27,28)
InChIKeyIYERDLCMUABISR-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.64
Rot. Bonds7

About 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid

2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid (PubChem CID 135474643) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid
PubChem CID135474643
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(/C(N)=N/[H])ccc3O)n2)c1
InChIInChI=1S/C20H17N5O5/c21-18(22)10-2-1-3-13(6-10)29-16-8-12(20(27)28)9-17(25-16)30-15-7-11(19(23)24)4-5-14(15)26/h1-9,26H,(H3,21,22)(H3,23,24)(H,27,28)
InChIKeyIYERDLCMUABISR-UHFFFAOYSA-N
XLogP2.64
TPSA188.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 52.64
H-Bond Donors ≤ 56
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-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)-nicotinic acid
CID 10596601
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
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-dimethylcarbamoyl-phenoxy)-isonicotinic acid
CID 135415156
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
(E)-1-(2,6-dimethoxypyridin-4-yl)-3-(3-hydroxy-4 methoxyphenyl)-2-methylprop-2-en-1-one
CID 141748035
(E)-1-(2,6-dimethoxy-4-pyridinyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 141748038
3-[6-(5-Carbamimidoyl-3-hydroxy-2-methoxy-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 11059783

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid?
The IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid (CID 135474643) is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid is [H]/N=C(\N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(/C(N)=N/[H])ccc3O)n2)c1.
What is the InChIKey of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid?
The InChIKey is IYERDLCMUABISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c21-18(22)10-2-1-3-13(6-10)29-16-8-12(20(27)28)9-17(25-16)30-15-7-11(19(23)24)4-5-14(15)26/h1-9,26H,(H3,21,22)(H3,23,24)(H,27,28).
What are the key properties of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid?
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid has a molecular weight of 407.39 g/mol, XLogP of 2.64, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 135474643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).