2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)

C64H54Br3F2N17O — CID 159710158

About 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)

2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) (PubChem CID 159710158) has the molecular formula C64H54Br3F2N17O and a molecular weight of 1354.96 g/mol. Its IUPAC name is 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine).

Molecular Properties

• Compound Name: 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)
• PubChem CID: 159710158
• Molecular Formula: C64H54Br3F2N17O
• Molecular Weight: 1354.96 g/mol
• Exact Mass: 1351.22
• IUPAC Name: 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)
• SMILES: CCC(=O)c1cc(Br)ccc1N.CCc1ncnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.CCc1ncnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.CCc1ncnc2ccc(Br)cc12.N#Cc1cc(Br)ccc1N
• InChI: InChI=1S/2C19H15FN6.C10H9BrN2.C9H10BrNO.C7H5BrN2/c2*1-2-15-14-9-12(5-8-16(14)23-10-22-15)18-17(24-19(21)26-25-18)11-3-6-13(20)7-4-11;1-2-9-8-5-7(11)3-4-10(8)13-6-12-9;1-2-9(12)7-5-6(10)3-4-8(7)11;8-6-1-2-7(10)5(3-6)4-9/h2*3-10H,2H2,1H3,(H2,21,24,26);3-6H,2H2,1H3;3-5H,2,11H2,1H3;1-3H,10H2
• InChIKey: MYSSXMLINKBQJZ-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 299.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.96
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

The IUPAC name of 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) (CID 159710158) is 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine).

What is the SMILES notation for 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

The canonical SMILES for 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) is CCC(=O)c1cc(Br)ccc1N.CCc1ncnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.CCc1ncnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.CCc1ncnc2ccc(Br)cc12.N#Cc1cc(Br)ccc1N.

What is the InChIKey of 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

The InChIKey is MYSSXMLINKBQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15FN6.C10H9BrN2.C9H10BrNO.C7H5BrN2/c2*1-2-15-14-9-12(5-8-16(14)23-10-22-15)18-17(24-19(21)26-25-18)11-3-6-13(20)7-4-11;1-2-9-8-5-7(11)3-4-10(8)13-6-12-9;1-2-9(12)7-5-6(10)3-4-8(7)11;8-6-1-2-7(10)5(3-6)4-9/h2*3-10H,2H2,1H3,(H2,21,24,26);3-6H,2H2,1H3;3-5H,2,11H2,1H3;1-3H,10H2.

What are the key properties of 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) has a molecular weight of 1354.96 g/mol, XLogP of 14.35, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) is sourced from PubChem (CID 159710158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).