4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole

C13H15Br3N4 — CID 123673392

IUPAC4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole
SMILESCc1c(Br)c(Br)c2c(nc(N3CCNCC3)n2C)c1Br
InChIInChI=1S/C13H15Br3N4/c1-7-8(14)10(16)12-11(9(7)15)18-13(19(12)2)20-5-3-17-4-6-20/h17H,3-6H2,1-2H3
InChIKeyCHTDYKJVHIRDPQ-UHFFFAOYSA-N
MW467.00 g/mol
LogP3.58
Rot. Bonds1

About 4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole

4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole (PubChem CID 123673392) has the molecular formula C13H15Br3N4 and a molecular weight of 467.00 g/mol. Its IUPAC name is 4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound Name4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole
PubChem CID123673392
Molecular FormulaC13H15Br3N4
Molecular Weight467.00 g/mol
Exact Mass463.88
IUPAC Name4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole
SMILESCc1c(Br)c(Br)c2c(nc(N3CCNCC3)n2C)c1Br
InChIInChI=1S/C13H15Br3N4/c1-7-8(14)10(16)12-11(9(7)15)18-13(19(12)2)20-5-3-17-4-6-20/h17H,3-6H2,1-2H3
InChIKeyCHTDYKJVHIRDPQ-UHFFFAOYSA-N
XLogP3.58
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole 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

1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole
CID 52935608
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
1-(5-bromo-1-methylimidazol-2-yl)piperazine
CID 117190420
4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
CID 123678179
7-methoxy-1-methyl-2-piperazin-1-ylbenzimidazole
CID 84632352
1-methyl-2-piperazin-1-yl-[1]benzothiolo[2,3-d]imidazole
CID 10038903
5,6-dibromo-1-ethyl-2-piperazin-1-yl-4-(trifluoromethyl)benzimidazole
CID 118524545
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 152508100
2-(1,4-diazepan-1-yl)-1-methylbenzimidazole
CID 22636344
3,7-dibromo-2,8-dimethyl-4-piperazin-1-ylquinoline;hydrochloride
CID 121236134
9-ethyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 82463704
2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide
CID 18428086

Frequently Asked Questions

What is the IUPAC name of 4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole?
The IUPAC name of 4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole (CID 123673392) is 4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole.
What is the SMILES notation for 4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for 4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole is Cc1c(Br)c(Br)c2c(nc(N3CCNCC3)n2C)c1Br.
What is the InChIKey of 4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole?
The InChIKey is CHTDYKJVHIRDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br3N4/c1-7-8(14)10(16)12-11(9(7)15)18-13(19(12)2)20-5-3-17-4-6-20/h17H,3-6H2,1-2H3.
What are the key properties of 4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole?
4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole has a molecular weight of 467.00 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 123673392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).