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

C25H24N8O — CID 71736124

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C25H24N8O/c1-17-14-20(4-3-9-26)15-18(2)22(17)29-24-30-23(28-21-7-5-19(16-27)6-8-21)31-25(32-24)33-10-12-34-13-11-33/h3-8,14-15H,10-13H2,1-2H3,(H2,28,29,30,31,32)/b4-3+
InChIKeyHAGCXCRICPUUAL-ONEGZZNKSA-N
MW452.52 g/mol
LogP4.22
Rot. Bonds6

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71736124) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71736124
Molecular FormulaC25H24N8O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C25H24N8O/c1-17-14-20(4-3-9-26)15-18(2)22(17)29-24-30-23(28-21-7-5-19(16-27)6-8-21)31-25(32-24)33-10-12-34-13-11-33/h3-8,14-15H,10-13H2,1-2H3,(H2,28,29,30,31,32)/b4-3+
InChIKeyHAGCXCRICPUUAL-ONEGZZNKSA-N
XLogP4.22
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71454313
2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
CID 74381392
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
CID 72541792
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(nitrosomethyl)pyrimidin-2-yl]amino]benzonitrile
CID 123349535
4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560002
4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile
CID 123570196
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
CID 24876120
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 76590317
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 59535877
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile
CID 11713055

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71736124) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is HAGCXCRICPUUAL-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H24N8O/c1-17-14-20(4-3-9-26)15-18(2)22(17)29-24-30-23(28-21-7-5-19(16-27)6-8-21)31-25(32-24)33-10-12-34-13-11-33/h3-8,14-15H,10-13H2,1-2H3,(H2,28,29,30,31,32)/b4-3+.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 452.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71736124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).