boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C38H48B2BrN8O6- — CID 157087470

About boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157087470) has the molecular formula C38H48B2BrN8O6- and a molecular weight of 814.38 g/mol. Its IUPAC name is boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 157087470
• Molecular Formula: C38H48B2BrN8O6-
• Molecular Weight: 814.38 g/mol
• Exact Mass: 813.31
• IUPAC Name: boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Brc1cnc(CCc2ccco2)n2cnnc12.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCOC1.CC1(C)OB(C2=CCOCC2)OC1(C)C.[BH4-]
• InChI: InChI=1S/C16H16N4O2.C11H19BO3.C11H9BrN4O.BH4/c1-2-13(22-7-1)3-4-15-17-10-14(12-5-8-21-9-6-12)16-19-18-11-20(15)16;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;12-9-6-13-10(16-7-14-15-11(9)16)4-3-8-2-1-5-17-8;/h1-2,5,7,10-11H,3-4,6,8-9H2;5H,6-8H2,1-4H3;1-2,5-7H,3-4H2;1H4/q;;;-1
• InChIKey: AEGKLTZDHJDAIZ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 149.36 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.38
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157087470) is boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1cnc(CCc2ccco2)n2cnnc12.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCOC1.CC1(C)OB(C2=CCOCC2)OC1(C)C.[BH4-].

What is the InChIKey of boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is AEGKLTZDHJDAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2.C11H19BO3.C11H9BrN4O.BH4/c1-2-13(22-7-1)3-4-15-17-10-14(12-5-8-21-9-6-12)16-19-18-11-20(15)16;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;12-9-6-13-10(16-7-14-15-11(9)16)4-3-8-2-1-5-17-8;/h1-2,5,7,10-11H,3-4,6,8-9H2;5H,6-8H2,1-4H3;1-2,5-7H,3-4H2;1H4/q;;;-1.

What are the key properties of boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 814.38 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for boranuide;8-bromo-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157087470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).