4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile

C22H18N6 — CID 53372848

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile
SMILES[2H]c1cc(C#N)cc([2H])c1Nc1nccc(Nc2c(C)cc(/C=C/C#N)cc2C)n1
InChIInChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+/i7D,8D
InChIKeyYIBOMRUWOWDFLG-ZLOGQQQWSA-N
MW368.44 g/mol
LogP4.99
Rot. Bonds5

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile (PubChem CID 53372848) has the molecular formula C22H18N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile
PubChem CID53372848
Molecular FormulaC22H18N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile
SMILES[2H]c1cc(C#N)cc([2H])c1Nc1nccc(Nc2c(C)cc(/C=C/C#N)cc2C)n1
InChIInChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+/i7D,8D
InChIKeyYIBOMRUWOWDFLG-ZLOGQQQWSA-N
XLogP4.99
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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
(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]benzamide
CID 129011928
4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 176542646
4-[[4-[3-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 122602448
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
CID 163760795
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
CID 72541792
4-[[4-[4-[(E)-2-cyanoethenyl]-3,5-dideuterio-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile
CID 53371941
2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
CID 74381392
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(nitrosomethyl)pyrimidin-2-yl]amino]benzonitrile
CID 123349535

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile (CID 53372848) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile is [2H]c1cc(C#N)cc([2H])c1Nc1nccc(Nc2c(C)cc(/C=C/C#N)cc2C)n1.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile?
The InChIKey is YIBOMRUWOWDFLG-ZLOGQQQWSA-N. The full InChI is InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+/i7D,8D.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile?
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile has a molecular weight of 368.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile is sourced from PubChem (CID 53372848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).