8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile

C46H46BBrCl2N8O2 — CID 162031911

About 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile

8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile (PubChem CID 162031911) has the molecular formula C46H46BBrCl2N8O2 and a molecular weight of 904.55 g/mol. Its IUPAC name is 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(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: 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
• PubChem CID: 162031911
• Molecular Formula: C46H46BBrCl2N8O2
• Molecular Weight: 904.55 g/mol
• Exact Mass: 902.24
• IUPAC Name: 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
• SMILES: CNc1nc(Cl)nc2c(-c3c(C)cc(/C=C/C#N)cc3C)cccc12.CNc1nc(Cl)nc2c(Br)cccc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C20H17ClN4.C17H22BNO2.C9H7BrClN3/c1-12-10-14(6-5-9-22)11-13(2)17(12)15-7-4-8-16-18(15)24-20(21)25-19(16)23-3;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;1-12-8-5-3-2-4-6(10)7(5)13-9(11)14-8/h4-8,10-11H,1-3H3,(H,23,24,25);7-8,10-11H,1-6H3;2-4H,1H3,(H,12,13,14)/b6-5+;8-7+
• InChIKey: YWDCSBFOQLORGX-SJMKHUDPSA-N
• XLogP: 11.37
• TPSA: 141.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.55
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(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 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile (CID 162031911) is 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(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 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(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 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile is CNc1nc(Cl)nc2c(-c3c(C)cc(/C=C/C#N)cc3C)cccc12.CNc1nc(Cl)nc2c(Br)cccc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

The InChIKey is YWDCSBFOQLORGX-SJMKHUDPSA-N. The full InChI is InChI=1S/C20H17ClN4.C17H22BNO2.C9H7BrClN3/c1-12-10-14(6-5-9-22)11-13(2)17(12)15-7-4-8-16-18(15)24-20(21)25-19(16)23-3;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;1-12-8-5-3-2-4-6(10)7(5)13-9(11)14-8/h4-8,10-11H,1-3H3,(H,23,24,25);7-8,10-11H,1-6H3;2-4H,1H3,(H,12,13,14)/b6-5+;8-7+;.

What are the key properties of 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(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 904.55 g/mol, XLogP of 11.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-2-chloro-N-methylquinazolin-4-amine;(E)-3-[4-[2-chloro-4-(methylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile;(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 162031911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).