6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

C60H51BBrF3N18O2 — CID 159358621

About 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (PubChem CID 159358621) has the molecular formula C60H51BBrF3N18O2 and a molecular weight of 1203.90 g/mol. Its IUPAC name is 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-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: 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
• PubChem CID: 159358621
• Molecular Formula: C60H51BBrF3N18O2
• Molecular Weight: 1203.90 g/mol
• Exact Mass: 1202.37
• IUPAC Name: 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
• SMILES: Cc1ncnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.Cc1ncnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.Cc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Nc1nnc(Br)c(-c2ccc(F)cc2)n1
• InChI: InChI=1S/2C18H13FN6.C15H19BN2O2.C9H6BrFN4/c2*1-10-14-8-12(4-7-15(14)22-9-21-10)17-16(23-18(20)25-24-17)11-2-5-13(19)6-3-11;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(13-9(12)15-14-8)5-1-3-6(11)4-2-5/h2*2-9H,1H3,(H2,20,23,25);6-9H,1-5H3;1-4H,(H2,12,13,15)
• InChIKey: LIFZETMAPXJMQE-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 289.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.90
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-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 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (CID 159358621) is 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-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 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-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 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-1,2,4-triazin-3-amine);4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline is Cc1ncnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.Cc1ncnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.Cc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Nc1nnc(Br)c(-c2ccc(F)cc2)n1.

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

The InChIKey is LIFZETMAPXJMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13FN6.C15H19BN2O2.C9H6BrFN4/c2*1-10-14-8-12(4-7-15(14)22-9-21-10)17-16(23-18(20)25-24-17)11-2-5-13(19)6-3-11;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(13-9(12)15-14-8)5-1-3-6(11)4-2-5/h2*2-9H,1H3,(H2,20,23,25);6-9H,1-5H3;1-4H,(H2,12,13,15).

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

6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-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 1203.90 g/mol, XLogP of 10.62, 6 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(4-fluorophenyl)-6-(4-methylquinazolin-6-yl)-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 159358621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).