5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

C23H34BBr2IN4O2 — CID 162113181

About 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (PubChem CID 162113181) has the molecular formula C23H34BBr2IN4O2 and a molecular weight of 696.08 g/mol. Its IUPAC name is 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
• PubChem CID: 162113181
• Molecular Formula: C23H34BBr2IN4O2
• Molecular Weight: 696.08 g/mol
• Exact Mass: 694.02
• IUPAC Name: 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
• SMILES: C.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cc(Br)cnc1N.Nc1ncc(Br)cc1I
• InChI: InChI=1S/C9H17BO2.C8H9BrN2.C5H4BrIN2.CH4/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(2)7-3-6(9)4-11-8(7)10;6-3-1-4(7)5(8)9-2-3;/h1H2,2-6H3;3-4H,1H2,2H3,(H2,10,11);1-2H,(H2,8,9);1H4
• InChIKey: ZGKOFYDFROEWHL-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 96.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.08
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (CID 162113181) is 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is C.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cc(Br)cnc1N.Nc1ncc(Br)cc1I.

What is the InChIKey of 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

The InChIKey is ZGKOFYDFROEWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO2.C8H9BrN2.C5H4BrIN2.CH4/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(2)7-3-6(9)4-11-8(7)10;6-3-1-4(7)5(8)9-2-3;/h1H2,2-6H3;3-4H,1H2,2H3,(H2,10,11);1-2H,(H2,8,9);1H4.

What are the key properties of 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 696.08 g/mol, XLogP of 7.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 162113181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).