4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile

C23H22N8 — CID 71735961

IUPAC4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C\C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(N(C)C)n1
InChIInChI=1S/C23H22N8/c1-15-12-18(6-5-11-24)13-16(2)20(15)27-22-28-21(29-23(30-22)31(3)4)26-19-9-7-17(14-25)8-10-19/h5-10,12-13H,1-4H3,(H2,26,27,28,29,30)/b6-5-
InChIKeyPTICYRQSCIWJJT-WAYWQWQTSA-N
MW410.49 g/mol
LogP4.45
Rot. Bonds6

About 4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71735961) has the molecular formula C23H22N8 and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71735961
Molecular FormulaC23H22N8
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C\C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(N(C)C)n1
InChIInChI=1S/C23H22N8/c1-15-12-18(6-5-11-24)13-16(2)20(15)27-22-28-21(29-23(30-22)31(3)4)26-19-9-7-17(14-25)8-10-19/h5-10,12-13H,1-4H3,(H2,26,27,28,29,30)/b6-5-
InChIKeyPTICYRQSCIWJJT-WAYWQWQTSA-N
XLogP4.45
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71735961) is 4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(/C=C\C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(N(C)C)n1.
What is the InChIKey of 4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is PTICYRQSCIWJJT-WAYWQWQTSA-N. The full InChI is InChI=1S/C23H22N8/c1-15-12-18(6-5-11-24)13-16(2)20(15)27-22-28-21(29-23(30-22)31(3)4)26-19-9-7-17(14-25)8-10-19/h5-10,12-13H,1-4H3,(H2,26,27,28,29,30)/b6-5-.
What are the key properties of 4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 410.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71735961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).