4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C37H33BBrF2N9O6 — CID 158033574

About 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158033574) has the molecular formula C37H33BBrF2N9O6 and a molecular weight of 828.44 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 158033574
• Molecular Formula: C37H33BBrF2N9O6
• Molecular Weight: 828.44 g/mol
• Exact Mass: 827.18
• IUPAC Name: 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC1(C)OB(c2cncc(F)c2)OC1(C)C.Nc1c(-c2ccccn2)cc(Br)cc1[N+](=O)[O-].Nc1c(-c2ncccn2)cc(-c2cncc(F)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C15H10FN5O2.C11H15BFNO2.C11H8BrN3O2/c16-11-4-10(7-18-8-11)9-5-12(15-19-2-1-3-20-15)14(17)13(6-9)21(22)23;1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8;12-7-5-8(9-3-1-2-4-14-9)11(13)10(6-7)15(16)17/h1-8H,17H2;5-7H,1-4H3;1-6H,13H2
• InChIKey: FHLYWLVMCXFUQK-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 221.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.44
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158033574) is 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cncc(F)c2)OC1(C)C.Nc1c(-c2ccccn2)cc(Br)cc1[N+](=O)[O-].Nc1c(-c2ncccn2)cc(-c2cncc(F)c2)cc1[N+](=O)[O-].

What is the InChIKey of 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is FHLYWLVMCXFUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN5O2.C11H15BFNO2.C11H8BrN3O2/c16-11-4-10(7-18-8-11)9-5-12(15-19-2-1-3-20-15)14(17)13(6-9)21(22)23;1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8;12-7-5-8(9-3-1-2-4-14-9)11(13)10(6-7)15(16)17/h1-8H,17H2;5-7H,1-4H3;1-6H,13H2.

What are the key properties of 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 828.44 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158033574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).