2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid

C21H17BBr2N4O2 — CID 157357203

IUPAC2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid
SMILESCc1cc(Br)ncc1Br.OB(O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C15H12BN3O2.C6H5Br2N/c20-16(21)15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-4-2-6(8)9-3-5(4)7/h1-10,20-21H;2-3H,1H3
InChIKeyBIFOGHINLMGVFU-UHFFFAOYSA-N
MW528.01 g/mol
LogP3.80
Rot. Bonds3

About 2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid

2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid (PubChem CID 157357203) has the molecular formula C21H17BBr2N4O2 and a molecular weight of 528.01 g/mol. Its IUPAC name is 2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid.

Molecular Properties

Compound Name2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid
PubChem CID157357203
Molecular FormulaC21H17BBr2N4O2
Molecular Weight528.01 g/mol
Exact Mass525.98
IUPAC Name2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid
SMILESCc1cc(Br)ncc1Br.OB(O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C15H12BN3O2.C6H5Br2N/c20-16(21)15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-4-2-6(8)9-3-5(4)7/h1-10,20-21H;2-3H,1H3
InChIKeyBIFOGHINLMGVFU-UHFFFAOYSA-N
XLogP3.80
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Diphenyl-6-(pyridin-3-yl)-1,3,5-triazine
CID 69499020
2-(4-Bromophenyl)-4,6-dipyridin-2-yl-1,3,5-triazine
CID 86070442
N,N-dibenzyl-5-bromopyridin-2-amine
CID 11291141
N-benzyl-N-[(4-bromophenyl)methyl]-3-methylpyridin-2-amine
CID 138969817
(2,6-Dibromophenyl)boronic acid;1,8-naphthyridine
CID 139125201
(4-Bromophenyl)boronic acid;1,8-naphthyridine
CID 139125207
2-(4-Bromophenyl)-4,6-dipyridin-2-yl-1,3,5-triazine;dihydrate
CID 139151467
2,4-Bis(4-fluorophenyl)-6-pyridin-4-yl-1,3,5-triazine
CID 85722964
N-benzyl-6-(5-bromo-3-pyridinyl)-N,2-dimethylpyrimidin-4-amine
CID 4345599
6-(5-bromo-3-pyridinyl)-N,N-diethyl-2-phenylpyrimidin-4-amine
CID 4379577
4-(5-Bromo-3-pyridinyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine
CID 5080147
2,3-Dibromo-1,8-naphthyridine
CID 4738393

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid?
The IUPAC name of 2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid (CID 157357203) is 2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid.
What is the SMILES notation for 2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid?
The canonical SMILES for 2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid is Cc1cc(Br)ncc1Br.OB(O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid?
The InChIKey is BIFOGHINLMGVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BN3O2.C6H5Br2N/c20-16(21)15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-4-2-6(8)9-3-5(4)7/h1-10,20-21H;2-3H,1H3.
What are the key properties of 2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid?
2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid has a molecular weight of 528.01 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid is sourced from PubChem (CID 157357203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).