4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile

C23H18N6O — CID 72541792

IUPAC4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C=CC#N)cc(C)c1Nc1cc(C=O)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H18N6O/c1-15-10-18(4-3-9-24)11-16(2)22(15)28-21-12-20(14-30)27-23(29-21)26-19-7-5-17(13-25)6-8-19/h3-8,10-12,14H,1-2H3,(H2,26,27,28,29)
InChIKeyAJBYVEQJYAZUBP-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.80
Rot. Bonds6

About 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 72541792) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
PubChem CID72541792
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC Name4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C=CC#N)cc(C)c1Nc1cc(C=O)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H18N6O/c1-15-10-18(4-3-9-24)11-16(2)22(15)28-21-12-20(14-30)27-23(29-21)26-19-7-5-17(13-25)6-8-19/h3-8,10-12,14H,1-2H3,(H2,26,27,28,29)
InChIKeyAJBYVEQJYAZUBP-UHFFFAOYSA-N
XLogP4.80
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
CID 74381392
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-[hydroxy-(2-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile;ethane;hydroiodide
CID 161331574
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(nitrosomethyl)pyrimidin-2-yl]amino]benzonitrile
CID 123349535
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 159726970
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile
CID 53372848
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71736124
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-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560002

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile (CID 72541792) is 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(C=CC#N)cc(C)c1Nc1cc(C=O)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is AJBYVEQJYAZUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O/c1-15-10-18(4-3-9-24)11-16(2)22(15)28-21-12-20(14-30)27-23(29-21)26-19-7-5-17(13-25)6-8-19/h3-8,10-12,14H,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 394.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 72541792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).