[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate

C21H22N8O3 — CID 118462854

IUPAC[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
SMILESCNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O/N=C(/C)N)c1C
InChIInChI=1S/C21H22N8O3/c1-12-14(21(31)32-29-13(2)22)7-6-8-15(12)25-16-11-18(26-17-9-4-5-10-24-17)27-28-19(16)20(30)23-3/h4-11H,1-3H3,(H2,22,29)(H,23,30)(H2,24,25,26,27)
InChIKeyWQRYZIVTHYSDHH-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.48
Rot. Bonds7

About [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate

[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate (PubChem CID 118462854) has the molecular formula C21H22N8O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate.

Molecular Properties

Compound Name[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
PubChem CID118462854
Molecular FormulaC21H22N8O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
SMILESCNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O/N=C(/C)N)c1C
InChIInChI=1S/C21H22N8O3/c1-12-14(21(31)32-29-13(2)22)7-6-8-15(12)25-16-11-18(26-17-9-4-5-10-24-17)27-28-19(16)20(30)23-3/h4-11H,1-3H3,(H2,22,29)(H,23,30)(H2,24,25,26,27)
InChIKeyWQRYZIVTHYSDHH-UHFFFAOYSA-N
XLogP2.48
TPSA156.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
The IUPAC name of [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate (CID 118462854) is [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate.
What is the SMILES notation for [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
The canonical SMILES for [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate is CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O/N=C(/C)N)c1C.
What is the InChIKey of [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
The InChIKey is WQRYZIVTHYSDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3/c1-12-14(21(31)32-29-13(2)22)7-6-8-15(12)25-16-11-18(26-17-9-4-5-10-24-17)27-28-19(16)20(30)23-3/h4-11H,1-3H3,(H2,22,29)(H,23,30)(H2,24,25,26,27).
What are the key properties of [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate?
[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate has a molecular weight of 434.46 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate is sourced from PubChem (CID 118462854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).