(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

C44H38Cl2N12 — CID 159726970

About (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

(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 (PubChem CID 159726970) has the molecular formula C44H38Cl2N12 and a molecular weight of 805.78 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159726970
• Molecular Formula: C44H38Cl2N12
• Molecular Weight: 805.78 g/mol
• Exact Mass: 804.27
• IUPAC Name: (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
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1N.Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl.N#Cc1ccc(Nc2nccc(Cl)n2)cc1
• InChI: InChI=1S/C22H18N6.C11H7ClN4.C11H12N2.ClH/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;12-10-5-6-14-11(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;/h3-9,11-13H,1-2H3,(H2,25,26,27,28);1-6H,(H,14,15,16);3-4,6-7H,13H2,1-2H3;1H/b4-3+;;4-3+
• InChIKey: OUVPXVOJGANTPU-JHKAQGLVSA-N
• XLogP: 10.58
• TPSA: 208.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.78
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydrochloride?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(/C=C/C#N)cc(C)c1N.Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl.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;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydrochloride?

The InChIKey is OUVPXVOJGANTPU-JHKAQGLVSA-N. The full InChI is InChI=1S/C22H18N6.C11H7ClN4.C11H12N2.ClH/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;12-10-5-6-14-11(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;/h3-9,11-13H,1-2H3,(H2,25,26,27,28);1-6H,(H,14,15,16);3-4,6-7H,13H2,1-2H3;1H/b4-3+;;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;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydrochloride?

(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 has a molecular weight of 805.78 g/mol, XLogP of 10.58, 8 rotatable bonds, 4 hydrogen bond donors, and 12 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;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydrochloride is sourced from PubChem (CID 159726970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).