8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C60H60BBrN18O2 — CID 159037876

About 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159037876) has the molecular formula C60H60BBrN18O2 and a molecular weight of 1155.98 g/mol. Its IUPAC name is 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 159037876
• Molecular Formula: C60H60BBrN18O2
• Molecular Weight: 1155.98 g/mol
• Exact Mass: 1154.44
• IUPAC Name: 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: Cc1cc(-c2c(-c3ccccc3)nc(N)n3cnnc23)cc(C)n1.Cc1cc(-c2c(-c3ccccc3)nc(N)n3cnnc23)cc(C)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)n1.Nc1nc(-c2ccccc2)c(Br)c2nncn12
• InChI: InChI=1S/2C18H16N6.C13H20BNO2.C11H8BrN5/c2*1-11-8-14(9-12(2)21-11)15-16(13-6-4-3-5-7-13)22-18(19)24-10-20-23-17(15)24;1-9-7-11(8-10(2)15-9)14-16-12(3,4)13(5,6)17-14;12-8-9(7-4-2-1-3-5-7)15-11(13)17-6-14-16-10(8)17/h2*3-10H,1-2H3,(H2,19,22);7-8H,1-6H3;1-6H,(H2,13,15)
• InChIKey: JVRIEOBFAIVIGJ-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 264.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.98
LogP ≤ 5	10.24
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 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159037876) is 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1cc(-c2c(-c3ccccc3)nc(N)n3cnnc23)cc(C)n1.Cc1cc(-c2c(-c3ccccc3)nc(N)n3cnnc23)cc(C)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)n1.Nc1nc(-c2ccccc2)c(Br)c2nncn12.

What is the InChIKey of 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is JVRIEOBFAIVIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16N6.C13H20BNO2.C11H8BrN5/c2*1-11-8-14(9-12(2)21-11)15-16(13-6-4-3-5-7-13)22-18(19)24-10-20-23-17(15)24;1-9-7-11(8-10(2)15-9)14-16-12(3,4)13(5,6)17-14;12-8-9(7-4-2-1-3-5-7)15-11(13)17-6-14-16-10(8)17/h2*3-10H,1-2H3,(H2,19,22);7-8H,1-6H3;1-6H,(H2,13,15).

What are the key properties of 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1155.98 g/mol, XLogP of 10.24, 6 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159037876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).