2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid

C16H14BBr2N3O2 — CID 158390424

IUPAC2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid
SMILESCc1cc(Br)ncc1Br.OB(O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C10H9BN2O2.C6H5Br2N/c14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8;1-4-2-6(8)9-3-5(4)7/h1-7,14-15H;2-3H,1H3
InChIKeyGWWWDAIJGIUWJK-UHFFFAOYSA-N
MW450.93 g/mol
LogP2.74
Rot. Bonds2

About 2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid

2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid (PubChem CID 158390424) has the molecular formula C16H14BBr2N3O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid.

Molecular Properties

Compound Name2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid
PubChem CID158390424
Molecular FormulaC16H14BBr2N3O2
Molecular Weight450.93 g/mol
Exact Mass448.95
IUPAC Name2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid
SMILESCc1cc(Br)ncc1Br.OB(O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C10H9BN2O2.C6H5Br2N/c14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8;1-4-2-6(8)9-3-5(4)7/h1-7,14-15H;2-3H,1H3
InChIKeyGWWWDAIJGIUWJK-UHFFFAOYSA-N
XLogP2.74
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid?
The IUPAC name of 2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid (CID 158390424) is 2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid.
What is the SMILES notation for 2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid?
The canonical SMILES for 2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid is Cc1cc(Br)ncc1Br.OB(O)c1cnc(-c2ccccc2)nc1.
What is the InChIKey of 2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid?
The InChIKey is GWWWDAIJGIUWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BN2O2.C6H5Br2N/c14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8;1-4-2-6(8)9-3-5(4)7/h1-7,14-15H;2-3H,1H3.
What are the key properties of 2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid?
2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid has a molecular weight of 450.93 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid is sourced from PubChem (CID 158390424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).