4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile

C58H50BBrN10O2 — CID 158634017

About 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile

4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile (PubChem CID 158634017) has the molecular formula C58H50BBrN10O2 and a molecular weight of 1009.82 g/mol. Its IUPAC name is 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
• PubChem CID: 158634017
• Molecular Formula: C58H50BBrN10O2
• Molecular Weight: 1009.82 g/mol
• Exact Mass: 1008.34
• IUPAC Name: 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2cnc(Nc3ccc(C#N)cc3)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.N#Cc1ccc(Nc2ncc3cccc(Br)c3n2)cc1
• InChI: InChI=1S/C26H19N5.C17H22BNO2.C15H9BrN4/c1-17-13-20(5-4-12-27)14-18(2)24(17)23-7-3-6-21-16-29-26(31-25(21)23)30-22-10-8-19(15-28)9-11-22;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;16-13-3-1-2-11-9-18-15(20-14(11)13)19-12-6-4-10(8-17)5-7-12/h3-11,13-14,16H,1-2H3,(H,29,30,31);7-8,10-11H,1-6H3;1-7,9H,(H,18,19,20)/b5-4+;8-7+
• InChIKey: HZNVJRGHVSBMQT-VLDRZVHHSA-N
• XLogP: 13.21
• TPSA: 189.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.82
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

The IUPAC name of 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile (CID 158634017) is 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile.

What is the SMILES notation for 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

The canonical SMILES for 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2cnc(Nc3ccc(C#N)cc3)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.N#Cc1ccc(Nc2ncc3cccc(Br)c3n2)cc1.

What is the InChIKey of 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

The InChIKey is HZNVJRGHVSBMQT-VLDRZVHHSA-N. The full InChI is InChI=1S/C26H19N5.C17H22BNO2.C15H9BrN4/c1-17-13-20(5-4-12-27)14-18(2)24(17)23-7-3-6-21-16-29-26(31-25(21)23)30-22-10-8-19(15-28)9-11-22;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;16-13-3-1-2-11-9-18-15(20-14(11)13)19-12-6-4-10(8-17)5-7-12/h3-11,13-14,16H,1-2H3,(H,29,30,31);7-8,10-11H,1-6H3;1-7,9H,(H,18,19,20)/b5-4+;8-7+;.

What are the key properties of 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile has a molecular weight of 1009.82 g/mol, XLogP of 13.21, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8-bromoquinazolin-2-yl)amino]benzonitrile;4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 158634017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).