2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid

C23H18N6O2 — CID 74381392

IUPAC2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
SMILESCc1cc(C=CC#N)cc(C)c1Nc1cc(C(=O)O)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H18N6O2/c1-14-10-17(4-3-9-24)11-15(2)21(14)28-20-12-19(22(30)31)27-23(29-20)26-18-7-5-16(13-25)6-8-18/h3-8,10-12H,1-2H3,(H,30,31)(H2,26,27,28,29)
InChIKeyJEBVFSKONVKCJU-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.69
Rot. Bonds6

About 2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid

2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid (PubChem CID 74381392) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
PubChem CID74381392
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
SMILESCc1cc(C=CC#N)cc(C)c1Nc1cc(C(=O)O)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H18N6O2/c1-14-10-17(4-3-9-24)11-15(2)21(14)28-20-12-19(22(30)31)27-23(29-20)26-18-7-5-16(13-25)6-8-18/h3-8,10-12H,1-2H3,(H,30,31)(H2,26,27,28,29)
InChIKeyJEBVFSKONVKCJU-UHFFFAOYSA-N
XLogP4.69
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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]-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
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]pyrimidin-2-yl]amino]benzamide
CID 129011928
(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-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]-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-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 59535880

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid (CID 74381392) is 2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid is Cc1cc(C=CC#N)cc(C)c1Nc1cc(C(=O)O)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid?
The InChIKey is JEBVFSKONVKCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-14-10-17(4-3-9-24)11-15(2)21(14)28-20-12-19(22(30)31)27-23(29-20)26-18-7-5-16(13-25)6-8-18/h3-8,10-12H,1-2H3,(H,30,31)(H2,26,27,28,29).
What are the key properties of 2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid?
2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid has a molecular weight of 410.44 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 74381392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).