(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile

C22H19ClN6 — CID 163760795

IUPAC(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1N.N#Cc1ccc(Nc2nccc(Cl)n2)cc1
InChIInChI=1S/C11H7ClN4.C11H12N2/c12-10-5-6-14-11(16-10)15-9-3-1-8(7-13)2-4-9;1-8-6-10(4-3-5-12)7-9(2)11(8)13/h1-6H,(H,14,15,16);3-4,6-7H,13H2,1-2H3/b;4-3+
InChIKeyLXZOLMHADCNSRZ-SCBDLNNBSA-N
MW402.89 g/mol
LogP5.17
Rot. Bonds3

About (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile

(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile (PubChem CID 163760795) has the molecular formula C22H19ClN6 and a molecular weight of 402.89 g/mol. Its IUPAC name is (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
PubChem CID163760795
Molecular FormulaC22H19ClN6
Molecular Weight402.89 g/mol
Exact Mass402.14
IUPAC Name(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1N.N#Cc1ccc(Nc2nccc(Cl)n2)cc1
InChIInChI=1S/C11H7ClN4.C11H12N2/c12-10-5-6-14-11(16-10)15-9-3-1-8(7-13)2-4-9;1-8-6-10(4-3-5-12)7-9(2)11(8)13/h1-6H,(H,14,15,16);3-4,6-7H,13H2,1-2H3/b;4-3+
InChIKeyLXZOLMHADCNSRZ-SCBDLNNBSA-N
XLogP5.17
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.89
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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]benzonitrile;hydron
CID 70678951
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]-3,5-dideuteriobenzonitrile
CID 53372848
4-(4-aminobuta-1,3-dienyl)-2,6-dimethylaniline;4-(4H-pyrimidin-4-id-2-ylamino)benzonitrile;tungsten
CID 159566057
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
4-[[4-[3-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 122602448
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide
CID 129011928
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-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile
CID 11407680
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile
CID 11539515
(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
CID 71313211

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile (CID 163760795) is (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1N.N#Cc1ccc(Nc2nccc(Cl)n2)cc1.
What is the InChIKey of (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile?
The InChIKey is LXZOLMHADCNSRZ-SCBDLNNBSA-N. The full InChI is InChI=1S/C11H7ClN4.C11H12N2/c12-10-5-6-14-11(16-10)15-9-3-1-8(7-13)2-4-9;1-8-6-10(4-3-5-12)7-9(2)11(8)13/h1-6H,(H,14,15,16);3-4,6-7H,13H2,1-2H3/b;4-3+.
What are the key properties of (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile?
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile has a molecular weight of 402.89 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 163760795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).