2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

C20H10BCl4F6IN6O2 — CID 159901405

About 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (PubChem CID 159901405) has the molecular formula C20H10BCl4F6IN6O2 and a molecular weight of 759.86 g/mol. Its IUPAC name is 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

Molecular Properties

• Compound Name: 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
• PubChem CID: 159901405
• Molecular Formula: C20H10BCl4F6IN6O2
• Molecular Weight: 759.86 g/mol
• Exact Mass: 757.87
• IUPAC Name: 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
• SMILES: Clc1cc(I)c(Cl)cn1.FC(F)(F)c1ncc(-c2cc(Cl)ncc2Cl)cn1.OB(O)c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C10H4Cl2F3N3.C5H4BF3N2O2.C5H2Cl2IN/c11-7-4-16-8(12)1-6(7)5-2-17-9(18-3-5)10(13,14)15;7-5(8,9)4-10-1-3(2-11-4)6(12)13;6-3-2-9-5(7)1-4(3)8/h1-4H;1-2,12-13H;1-2H
• InChIKey: NVZTZAQRJUTPGX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.86
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The IUPAC name of 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (CID 159901405) is 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

What is the SMILES notation for 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The canonical SMILES for 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is Clc1cc(I)c(Cl)cn1.FC(F)(F)c1ncc(-c2cc(Cl)ncc2Cl)cn1.OB(O)c1cnc(C(F)(F)F)nc1.

What is the InChIKey of 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The InChIKey is NVZTZAQRJUTPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F3N3.C5H4BF3N2O2.C5H2Cl2IN/c11-7-4-16-8(12)1-6(7)5-2-17-9(18-3-5)10(13,14)15;7-5(8,9)4-10-1-3(2-11-4)6(12)13;6-3-2-9-5(7)1-4(3)8/h1-4H;1-2,12-13H;1-2H.

What are the key properties of 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid has a molecular weight of 759.86 g/mol, XLogP of 6.03, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 159901405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).