3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile

C20H19N5O — CID 56666782

IUPAC3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2ccc(=O)n(Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C20H19N5O/c1-13-9-14(2)20(15(3)10-13)22-18-7-8-19(26)25(24-18)23-17-6-4-5-16(11-17)12-21/h4-11,23H,1-3H3,(H,22,24)
InChIKeyZQVFNEZSYPHFKA-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.66
Rot. Bonds4

About 3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile

3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile (PubChem CID 56666782) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile
PubChem CID56666782
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2ccc(=O)n(Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C20H19N5O/c1-13-9-14(2)20(15(3)10-13)22-18-7-8-19(26)25(24-18)23-17-6-4-5-16(11-17)12-21/h4-11,23H,1-3H3,(H,22,24)
InChIKeyZQVFNEZSYPHFKA-UHFFFAOYSA-N
XLogP3.66
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile (CID 56666782) is 3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile is Cc1cc(C)c(Nc2ccc(=O)n(Nc3cccc(C#N)c3)n2)c(C)c1.
What is the InChIKey of 3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile?
The InChIKey is ZQVFNEZSYPHFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-13-9-14(2)20(15(3)10-13)22-18-7-8-19(26)25(24-18)23-17-6-4-5-16(11-17)12-21/h4-11,23H,1-3H3,(H,22,24).
What are the key properties of 3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile?
3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile has a molecular weight of 345.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile is sourced from PubChem (CID 56666782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).