2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)

C67H48Br3F6N19O — CID 157195551

About 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)

2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine) (PubChem CID 157195551) has the molecular formula C67H48Br3F6N19O and a molecular weight of 1488.95 g/mol. Its IUPAC name is 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine).

Molecular Properties

• Compound Name: 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)
• PubChem CID: 157195551
• Molecular Formula: C67H48Br3F6N19O
• Molecular Weight: 1488.95 g/mol
• Exact Mass: 1485.17
• IUPAC Name: 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)
• SMILES: CC(=O)c1cc(Br)cc(F)c1N.Cc1ncnc2c(F)cc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ncnc2c(F)cc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ncnc2c(F)cc(Br)cc12.N#Cc1cc(Br)cc(F)c1N.N#Cc1cccc(F)c1N
• InChI: InChI=1S/2C18H13FN6.C9H6BrFN2.C8H7BrFNO.C7H4BrFN2.C7H5FN2/c2*1-10-13-7-12(8-14(19)17(13)22-9-21-10)16-15(23-18(20)25-24-16)11-5-3-2-4-6-11;1-5-7-2-6(10)3-8(11)9(7)13-4-12-5;1-4(12)6-2-5(9)3-7(10)8(6)11;8-5-1-4(3-10)7(11)6(9)2-5;8-6-3-1-2-5(4-9)7(6)10/h2*2-9H,1H3,(H2,20,23,25);2-4H,1H3;2-3H,11H2,1H3;1-2H,11H2;1-3H,10H2
• InChIKey: AQFANCJZBAKZIW-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 349.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.95
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)?

The IUPAC name of 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine) (CID 157195551) is 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine).

What is the SMILES notation for 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)?

The canonical SMILES for 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine) is CC(=O)c1cc(Br)cc(F)c1N.Cc1ncnc2c(F)cc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ncnc2c(F)cc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ncnc2c(F)cc(Br)cc12.N#Cc1cc(Br)cc(F)c1N.N#Cc1cccc(F)c1N.

What is the InChIKey of 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)?

The InChIKey is AQFANCJZBAKZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13FN6.C9H6BrFN2.C8H7BrFNO.C7H4BrFN2.C7H5FN2/c2*1-10-13-7-12(8-14(19)17(13)22-9-21-10)16-15(23-18(20)25-24-16)11-5-3-2-4-6-11;1-5-7-2-6(10)3-8(11)9(7)13-4-12-5;1-4(12)6-2-5(9)3-7(10)8(6)11;8-5-1-4(3-10)7(11)6(9)2-5;8-6-3-1-2-5(4-9)7(6)10/h2*2-9H,1H3,(H2,20,23,25);2-4H,1H3;2-3H,11H2,1H3;1-2H,11H2;1-3H,10H2.

What are the key properties of 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)?

2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine) has a molecular weight of 1488.95 g/mol, XLogP of 14.89, 5 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-bromo-3-fluorobenzonitrile;1-(2-amino-5-bromo-3-fluorophenyl)ethanone;2-amino-3-fluorobenzonitrile;6-bromo-8-fluoro-4-methylquinazoline;bis(6-(8-fluoro-4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine) is sourced from PubChem (CID 157195551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).