2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride

C16H16Cl2N6O — CID 90665247

IUPAC2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(-c2cc(-c3cc(/C(N)=N/[H])ccn3)on2)c1
InChIInChI=1S/C16H14N6O.2ClH/c17-15(18)10-3-1-2-9(6-10)12-8-14(23-22-12)13-7-11(16(19)20)4-5-21-13;;/h1-8H,(H3,17,18)(H3,19,20);2*1H
InChIKeyIGTODWXZYHQCED-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.82
Rot. Bonds4

About 2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride

2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride (PubChem CID 90665247) has the molecular formula C16H16Cl2N6O and a molecular weight of 379.25 g/mol. Its IUPAC name is 2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride
PubChem CID90665247
Molecular FormulaC16H16Cl2N6O
Molecular Weight379.25 g/mol
Exact Mass378.08
IUPAC Name2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(-c2cc(-c3cc(/C(N)=N/[H])ccn3)on2)c1
InChIInChI=1S/C16H14N6O.2ClH/c17-15(18)10-3-1-2-9(6-10)12-8-14(23-22-12)13-7-11(16(19)20)4-5-21-13;;/h1-8H,(H3,17,18)(H3,19,20);2*1H
InChIKeyIGTODWXZYHQCED-UHFFFAOYSA-N
XLogP2.82
TPSA138.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-(3-Pyridin-3-ylisoxazol-5-YL)methanamine
CID 11993865
2-[3-(2,4-Dichlorophenyl)-5-isoxazolyl]pyridine
CID 2726998
5-[5-(4-Carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90665015
5-[5-(3-Carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90665126
5-[3-(6-Carbamimidoyl-3-pyridinyl)-1,2-oxazol-5-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90665246
4-[3-(4-Fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
CID 16115351
5-[5-(5-Carbamimidoyl-3-pyridinyl)-1,2-oxazol-3-yl]pyridine-2-carboximidamide;hydrochloride
CID 76317404
2-[5-(3-Carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-4-carboximidamide;hydrochloride
CID 76335590
6-[3-(5-Carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride
CID 90664373
6-[3-(3-Carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride
CID 90664374
5-[5-(3-Carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-3-carboximidamide;dihydrochloride
CID 90664513
5-[3-(5-Carbamimidoyl-3-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride
CID 90664514

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride?
The IUPAC name of 2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride (CID 90665247) is 2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(-c2cc(-c3cc(/C(N)=N/[H])ccn3)on2)c1.
What is the InChIKey of 2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride?
The InChIKey is IGTODWXZYHQCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O.2ClH/c17-15(18)10-3-1-2-9(6-10)12-8-14(23-22-12)13-7-11(16(19)20)4-5-21-13;;/h1-8H,(H3,17,18)(H3,19,20);2*1H.
What are the key properties of 2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride?
2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride has a molecular weight of 379.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride is sourced from PubChem (CID 90665247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).