4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide

C22H20N6O — CID 129011928

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C22H20N6O/c1-14-12-16(4-3-10-23)13-15(2)20(14)27-19-9-11-25-22(28-19)26-18-7-5-17(6-8-18)21(24)29/h3-9,11-13H,1-2H3,(H2,24,29)(H2,25,26,27,28)/b4-3+
InChIKeyGIHDBDOYQLEFSB-ONEGZZNKSA-N
MW384.44 g/mol
LogP4.22
Rot. Bonds6

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide (PubChem CID 129011928) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide
PubChem CID129011928
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C22H20N6O/c1-14-12-16(4-3-10-23)13-15(2)20(14)27-19-9-11-25-22(28-19)26-18-7-5-17(6-8-18)21(24)29/h3-9,11-13H,1-2H3,(H2,24,29)(H2,25,26,27,28)/b4-3+
InChIKeyGIHDBDOYQLEFSB-ONEGZZNKSA-N
XLogP4.22
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.22
H-Bond Donors ≤ 53
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
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile
CID 53372848
(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
2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
CID 74381392
4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 176542646
(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
N-propan-2-yl-4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzamide
CID 10221937
4-N-[2,6-dimethyl-4-[(E)-2-pyridin-3-ylethenyl]phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 146212994
4-[[4-[3-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 122602448
2-N-(4-aminophenyl)-4-N-[4-[(Z)-hydrazinylidenemethyl]-2,6-dimethylphenyl]pyrimidine-2,4-diamine
CID 88967228
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]benzamide?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide (CID 129011928) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide is Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C(N)=O)cc2)n1.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is GIHDBDOYQLEFSB-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H20N6O/c1-14-12-16(4-3-10-23)13-15(2)20(14)27-19-9-11-25-22(28-19)26-18-7-5-17(6-8-18)21(24)29/h3-9,11-13H,1-2H3,(H2,24,29)(H2,25,26,27,28)/b4-3+.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide?
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 384.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 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]benzamide is sourced from PubChem (CID 129011928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).