6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine

C21H22N6O — CID 123225498

IUPAC6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine
SMILES[H]/N=C(\n1nc(C(C)=NOCC)cc/c1=N\[H])C1(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C21H22N6O/c1-3-28-26-14(2)17-8-9-19(22)27(25-17)20(23)21(10-11-21)16-6-7-18-15(13-16)5-4-12-24-18/h4-9,12-13,22-23H,3,10-11H2,1-2H3/b22-19+,23-20-,26-14?
InChIKeyIIQLPIZMFZXWRQ-GJEWNBMVSA-N
MW374.45 g/mol
LogP3.23
Rot. Bonds5

About 6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine

6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine (PubChem CID 123225498) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine.

Molecular Properties

Compound Name6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine
PubChem CID123225498
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine
SMILES[H]/N=C(\n1nc(C(C)=NOCC)cc/c1=N\[H])C1(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C21H22N6O/c1-3-28-26-14(2)17-8-9-19(22)27(25-17)20(23)21(10-11-21)16-6-7-18-15(13-16)5-4-12-24-18/h4-9,12-13,22-23H,3,10-11H2,1-2H3/b22-19+,23-20-,26-14?
InChIKeyIIQLPIZMFZXWRQ-GJEWNBMVSA-N
XLogP3.23
TPSA100.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide
CID 143629179
6-phenoxy-2-(2-quinolin-6-ylethanimidoyl)pyridazin-3-imine
CID 143662814
2-[(E)-1-[3-(quinolin-6-ylmethyl)imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]oxyethanol
CID 58190478
6-phenyl-2-(3-quinolin-6-ylpropanimidoyl)pyridazin-3-imine
CID 143662608
(Z)-N-methoxy-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanimine
CID 86652039
2-[1-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]ethylideneamino]oxyethanol
CID 123299489
2-ethyl-1-quinolin-6-ylcyclopropan-1-ol
CID 79333859
3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol
CID 76720074
6-(3,5-difluorophenyl)-2-(2-quinolin-6-ylethanimidoyl)pyridazin-3-imine
CID 143662623
6-[N-(2-aminoethoxy)-C-methylcarbonimidoyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine
CID 123774945
4-ethyl-1-quinolin-6-ylcyclohexan-1-amine
CID 81216009
[4-[1-(2-fluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]phenyl]methanamine
CID 143662647

Frequently Asked Questions

What is the IUPAC name of 6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine?
The IUPAC name of 6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine (CID 123225498) is 6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine.
What is the SMILES notation for 6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine?
The canonical SMILES for 6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine is [H]/N=C(\n1nc(C(C)=NOCC)cc/c1=N\[H])C1(c2ccc3ncccc3c2)CC1.
What is the InChIKey of 6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine?
The InChIKey is IIQLPIZMFZXWRQ-GJEWNBMVSA-N. The full InChI is InChI=1S/C21H22N6O/c1-3-28-26-14(2)17-8-9-19(22)27(25-17)20(23)21(10-11-21)16-6-7-18-15(13-16)5-4-12-24-18/h4-9,12-13,22-23H,3,10-11H2,1-2H3/b22-19+,23-20-,26-14?.
What are the key properties of 6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine?
6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine has a molecular weight of 374.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine is sourced from PubChem (CID 123225498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).