4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C21H18N6 — CID 176542646

IUPAC4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C=C=N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H18N6/c1-14-11-17(7-9-22)12-15(2)20(14)26-19-8-10-24-21(27-19)25-18-5-3-16(13-23)4-6-18/h3-8,10-12,22H,1-2H3,(H2,24,25,26,27)
InChIKeyWQMLTOBJMFDCQX-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.71
Rot. Bonds5

About 4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 176542646) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID176542646
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C=C=N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H18N6/c1-14-11-17(7-9-22)12-15(2)20(14)26-19-8-10-24-21(27-19)25-18-5-3-16(13-23)4-6-18/h3-8,10-12,22H,1-2H3,(H2,24,25,26,27)
InChIKeyWQMLTOBJMFDCQX-UHFFFAOYSA-N
XLogP4.71
TPSA97.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 134816495
4-[[4-[4-(2,5-dihydropyrrol-1-ylmethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095876
(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-[2,6-dimethyl-4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095590
4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 142903223
4-[[4-[2,6-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095867
4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095865
4-[[4-[3-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 122602448
4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095869

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 176542646) is 4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C=C=N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is WQMLTOBJMFDCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-14-11-17(7-9-22)12-15(2)20(14)26-19-8-10-24-21(27-19)25-18-5-3-16(13-23)4-6-18/h3-8,10-12,22H,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 354.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 176542646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).