N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide

C29H22ClN7O — CID 24763105

IUPACN-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C29H22ClN7O/c1-18-13-21(5-4-12-31)14-19(2)26(18)36-27-25(28(38)34-24-7-3-6-22(30)15-24)17-33-29(37-27)35-23-10-8-20(16-32)9-11-23/h3-11,13-15,17H,1-2H3,(H,34,38)(H2,33,35,36,37)/b5-4+
InChIKeyJCWSCXWIRDYCBV-SNAWJCMRSA-N
MW520.00 g/mol
LogP6.89
Rot. Bonds7

About N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide

N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide (PubChem CID 24763105) has the molecular formula C29H22ClN7O and a molecular weight of 520.00 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide
PubChem CID24763105
Molecular FormulaC29H22ClN7O
Molecular Weight520.00 g/mol
Exact Mass519.16
IUPAC NameN-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C29H22ClN7O/c1-18-13-21(5-4-12-31)14-19(2)26(18)36-27-25(28(38)34-24-7-3-6-22(30)15-24)17-33-29(37-27)35-23-10-8-20(16-32)9-11-23/h3-11,13-15,17H,1-2H3,(H,34,38)(H2,33,35,36,37)/b5-4+
InChIKeyJCWSCXWIRDYCBV-SNAWJCMRSA-N
XLogP6.89
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.00
LogP ≤ 56.89
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-[(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-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile
CID 11539515
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 73067959
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 11503923
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]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile
CID 88915160
4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile
CID 11407680
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]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile
CID 11713055
6-N-(3-chlorophenyl)-2-N-(4-cyanophenyl)pyridine-2,6-dicarboxamide
CID 109100845
2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide
CID 158711655

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide (CID 24763105) is N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide is Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide?
The InChIKey is JCWSCXWIRDYCBV-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H22ClN7O/c1-18-13-21(5-4-12-31)14-19(2)26(18)36-27-25(28(38)34-24-7-3-6-22(30)15-24)17-33-29(37-27)35-23-10-8-20(16-32)9-11-23/h3-11,13-15,17H,1-2H3,(H,34,38)(H2,33,35,36,37)/b5-4+.
What are the key properties of N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide?
N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide has a molecular weight of 520.00 g/mol, XLogP of 6.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 24763105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).