2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

C20H10BCl4F6IN6O2 — CID 161207105

IUPAC2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
SMILESClc1cc(I)cc(Cl)n1.FC(F)(F)c1ncc(-c2cc(Cl)nc(Cl)c2)cn1.OB(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H4Cl2F3N3.C5H4BF3N2O2.C5H2Cl2IN/c11-7-1-5(2-8(12)18-7)6-3-16-9(17-4-6)10(13,14)15;7-5(8,9)4-10-1-3(2-11-4)6(12)13;6-4-1-3(8)2-5(7)9-4/h1-4H;1-2,12-13H;1-2H
InChIKeyUVTATMINNZDYOX-UHFFFAOYSA-N
MW759.86 g/mol
LogP6.03
Rot. Bonds2

About 2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (PubChem CID 161207105) has the molecular formula C20H10BCl4F6IN6O2 and a molecular weight of 759.86 g/mol. Its IUPAC name is 2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
PubChem CID161207105
Molecular FormulaC20H10BCl4F6IN6O2
Molecular Weight759.86 g/mol
Exact Mass757.87
IUPAC Name2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
SMILESClc1cc(I)cc(Cl)n1.FC(F)(F)c1ncc(-c2cc(Cl)nc(Cl)c2)cn1.OB(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H4Cl2F3N3.C5H4BF3N2O2.C5H2Cl2IN/c11-7-1-5(2-8(12)18-7)6-3-16-9(17-4-6)10(13,14)15;7-5(8,9)4-10-1-3(2-11-4)6(12)13;6-4-1-3(8)2-5(7)9-4/h1-4H;1-2,12-13H;1-2H
InChIKeyUVTATMINNZDYOX-UHFFFAOYSA-N
XLogP6.03
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.86
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-(2-Chloro-pyridin-4-yl)-4-difluoromethyl-6-(6-trifluoromethyl-pyridin-3-yl)-pyrimidine
CID 86624633
5-(2,6-Dichloropyridin-4-yl)-2-(trifluoromethyl)pyrimidine
CID 118008234
5-(2-Chloro-5-(trifluoromethyl)pyridin-4-yl)-2-(trifluoromethyl)pyrimidine
CID 122455820
4-(6-chloro-4-methyl-2-pyridinyl)-6-(6-chloro-2-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazin-2-amine
CID 156225494
4-(6-chloro-2-pyridinyl)-6-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazin-2-amine
CID 156225495
4-(6-chloro-2-pyridinyl)-6-[2-(2,2-difluoroethyl)-4-pyridinyl]-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazin-2-amine
CID 156225496
CID 158235253
CID 158235253
2-chloro-4-iodo-5-methylpyridine;2-chloro-N-pyridin-2-yl-5-(trifluoromethyl)pyridin-4-amine;pyridin-2-amine
CID 158583951
5-(2,6-Dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine
CID 159076988
Azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate
CID 159108554
5-[4-Chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 159254743
2,5-Dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 159901405

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The IUPAC name of 2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (CID 161207105) is 2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for 2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for 2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is Clc1cc(I)cc(Cl)n1.FC(F)(F)c1ncc(-c2cc(Cl)nc(Cl)c2)cn1.OB(O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The InChIKey is UVTATMINNZDYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F3N3.C5H4BF3N2O2.C5H2Cl2IN/c11-7-1-5(2-8(12)18-7)6-3-16-9(17-4-6)10(13,14)15;7-5(8,9)4-10-1-3(2-11-4)6(12)13;6-4-1-3(8)2-5(7)9-4/h1-4H;1-2,12-13H;1-2H.
What are the key properties of 2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
2,6-dichloro-4-iodopyridine;5-(2,6-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 2,6-dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 161207105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).