4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine

C20H13BrN4 — CID 160769700

IUPAC4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine
SMILESBrc1cccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)n1
InChIInChI=1S/C20H13BrN4/c21-20-3-1-2-17(25-20)16-12-18(14-4-8-22-9-5-14)24-19(13-16)15-6-10-23-11-7-15/h1-13H
InChIKeyVJBZTHPHUKYUMY-UHFFFAOYSA-N
MW389.26 g/mol
LogP5.03
Rot. Bonds3

About 4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine

4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine (PubChem CID 160769700) has the molecular formula C20H13BrN4 and a molecular weight of 389.26 g/mol. Its IUPAC name is 4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine.

Molecular Properties

Compound Name4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine
PubChem CID160769700
Molecular FormulaC20H13BrN4
Molecular Weight389.26 g/mol
Exact Mass388.03
IUPAC Name4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine
SMILESBrc1cccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)n1
InChIInChI=1S/C20H13BrN4/c21-20-3-1-2-17(25-20)16-12-18(14-4-8-22-9-5-14)24-19(13-16)15-6-10-23-11-7-15/h1-13H
InChIKeyVJBZTHPHUKYUMY-UHFFFAOYSA-N
XLogP5.03
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.26
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine?
The IUPAC name of 4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine (CID 160769700) is 4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine.
What is the SMILES notation for 4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine?
The canonical SMILES for 4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine is Brc1cccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)n1.
What is the InChIKey of 4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine?
The InChIKey is VJBZTHPHUKYUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4/c21-20-3-1-2-17(25-20)16-12-18(14-4-8-22-9-5-14)24-19(13-16)15-6-10-23-11-7-15/h1-13H.
What are the key properties of 4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine?
4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine has a molecular weight of 389.26 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine is sourced from PubChem (CID 160769700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).