1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

C77H69BBr3N21O3 — CID 159156590

About 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (PubChem CID 159156590) has the molecular formula C77H69BBr3N21O3 and a molecular weight of 1587.07 g/mol. Its IUPAC name is 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline.

Molecular Properties

• Compound Name: 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
• PubChem CID: 159156590
• Molecular Formula: C77H69BBr3N21O3
• Molecular Weight: 1587.07 g/mol
• Exact Mass: 1583.35
• IUPAC Name: 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
• SMILES: CC(=O)c1cc(Br)ccc1N.Cc1ncnc2ccc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ncnc2ccc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ncnc2ccc(Br)cc12.Nc1nnc(Br)c(-c2ccccc2)n1
• InChI: InChI=1S/2C18H14N6.C15H19BN2O2.C9H7BrN4.C9H7BrN2.C8H8BrNO/c2*1-11-14-9-13(7-8-15(14)21-10-20-11)17-16(22-18(19)24-23-17)12-5-3-2-4-6-12;1-10-12-8-11(6-7-13(12)18-9-17-10)16-19-14(2,3)15(4,5)20-16;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;1-6-8-4-7(10)2-3-9(8)12-5-11-6;1-5(11)7-4-6(9)2-3-8(7)10/h2*2-10H,1H3,(H2,19,22,24);6-9H,1-5H3;1-5H,(H2,11,12,14);2-5H,1H3;2-4H,10H2,1H3
• InChIKey: KJYVEEBUYMUPEH-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 358.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.07
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?

The IUPAC name of 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (CID 159156590) is 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline.

What is the SMILES notation for 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?

The canonical SMILES for 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline is CC(=O)c1cc(Br)ccc1N.Cc1ncnc2ccc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ncnc2ccc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ncnc2ccc(Br)cc12.Nc1nnc(Br)c(-c2ccccc2)n1.

What is the InChIKey of 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?

The InChIKey is KJYVEEBUYMUPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14N6.C15H19BN2O2.C9H7BrN4.C9H7BrN2.C8H8BrNO/c2*1-11-14-9-13(7-8-15(14)21-10-20-11)17-16(22-18(19)24-23-17)12-5-3-2-4-6-12;1-10-12-8-11(6-7-13(12)18-9-17-10)16-19-14(2,3)15(4,5)20-16;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;1-6-8-4-7(10)2-3-9(8)12-5-11-6;1-5(11)7-4-6(9)2-3-8(7)10/h2*2-10H,1H3,(H2,19,22,24);6-9H,1-5H3;1-5H,(H2,11,12,14);2-5H,1H3;2-4H,10H2,1H3.

What are the key properties of 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?

1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline has a molecular weight of 1587.07 g/mol, XLogP of 15.13, 7 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-5-bromophenyl)ethanone;6-bromo-4-methylquinazoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline is sourced from PubChem (CID 159156590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).