6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride

C15H15Cl2N7O — CID 90664748

IUPAC6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccn3)no2)nc1
InChIInChI=1S/C15H13N7O.2ClH/c16-14(17)8-3-4-20-11(5-8)12-6-13(23-22-12)10-2-1-9(7-21-10)15(18)19;;/h1-7H,(H3,16,17)(H3,18,19);2*1H
InChIKeyBPFYPLIWSHPERF-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.21
Rot. Bonds4

About 6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride

6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride (PubChem CID 90664748) has the molecular formula C15H15Cl2N7O and a molecular weight of 380.24 g/mol. Its IUPAC name is 6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride
PubChem CID90664748
Molecular FormulaC15H15Cl2N7O
Molecular Weight380.24 g/mol
Exact Mass379.07
IUPAC Name6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccn3)no2)nc1
InChIInChI=1S/C15H13N7O.2ClH/c16-14(17)8-3-4-20-11(5-8)12-6-13(23-22-12)10-2-1-9(7-21-10)15(18)19;;/h1-7H,(H3,16,17)(H3,18,19);2*1H
InChIKeyBPFYPLIWSHPERF-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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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride?
The IUPAC name of 6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride (CID 90664748) is 6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride.
What is the SMILES notation for 6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride?
The canonical SMILES for 6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3cc(/C(N)=N/[H])ccn3)no2)nc1.
What is the InChIKey of 6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride?
The InChIKey is BPFYPLIWSHPERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O.2ClH/c16-14(17)8-3-4-20-11(5-8)12-6-13(23-22-12)10-2-1-9(7-21-10)15(18)19;;/h1-7H,(H3,16,17)(H3,18,19);2*1H.
What are the key properties of 6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride?
6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-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 6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride is sourced from PubChem (CID 90664748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).