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

C15H15Cl2N7O — CID 90665131

IUPAC2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccnc(-c2cc(-c3cc(/C(N)=N/[H])ccn3)on2)c1
InChIInChI=1S/C15H13N7O.2ClH/c16-14(17)8-1-3-20-10(5-8)11-7-13(23-22-11)12-6-9(15(18)19)2-4-21-12;;/h1-7H,(H3,16,17)(H3,18,19);2*1H
InChIKeyCYLQSCOXCGWQRH-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.21
Rot. Bonds4

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

2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride (PubChem CID 90665131) has the molecular formula C15H15Cl2N7O and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride
PubChem CID90665131
Molecular FormulaC15H15Cl2N7O
Molecular Weight380.24 g/mol
Exact Mass379.07
IUPAC Name2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccnc(-c2cc(-c3cc(/C(N)=N/[H])ccn3)on2)c1
InChIInChI=1S/C15H13N7O.2ClH/c16-14(17)8-1-3-20-10(5-8)11-7-13(23-22-11)12-6-9(15(18)19)2-4-21-12;;/h1-7H,(H3,16,17)(H3,18,19);2*1H
InChIKeyCYLQSCOXCGWQRH-UHFFFAOYSA-N
XLogP2.21
TPSA151.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.21
H-Bond Donors ≤ 54
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

1-(3-Pyridin-3-ylisoxazol-5-YL)methanamine
CID 11993865
5-phenyl-N-(2-pyridinylmethyl)-3-isoxazolecarboxamide
CID 973877
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
5-phenyl-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide
CID 973868
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-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride?
The IUPAC name of 2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride (CID 90665131) is 2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccnc(-c2cc(-c3cc(/C(N)=N/[H])ccn3)on2)c1.
What is the InChIKey of 2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride?
The InChIKey is CYLQSCOXCGWQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O.2ClH/c16-14(17)8-1-3-20-10(5-8)11-7-13(23-22-11)12-6-9(15(18)19)2-4-21-12;;/h1-7H,(H3,16,17)(H3,18,19);2*1H.
What are the key properties of 2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride?
2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride has a molecular weight of 380.24 g/mol, XLogP of 2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-4-carboximidamide;dihydrochloride is sourced from PubChem (CID 90665131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).