3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione

C13H12BrFN4O2 — CID 116738405

IUPAC3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(n2c(N)nc3cc(F)c(Br)cc32)C1=O
InChIInChI=1S/C13H12BrFN4O2/c1-18-11(20)3-2-9(12(18)21)19-10-4-6(14)7(15)5-8(10)17-13(19)16/h4-5,9H,2-3H2,1H3,(H2,16,17)
InChIKeyXCYADMMGWIGRJQ-UHFFFAOYSA-N
MW355.17 g/mol
LogP1.84
Rot. Bonds1

About 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione

3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione (PubChem CID 116738405) has the molecular formula C13H12BrFN4O2 and a molecular weight of 355.17 g/mol. Its IUPAC name is 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione
PubChem CID116738405
Molecular FormulaC13H12BrFN4O2
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Name3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(n2c(N)nc3cc(F)c(Br)cc32)C1=O
InChIInChI=1S/C13H12BrFN4O2/c1-18-11(20)3-2-9(12(18)21)19-10-4-6(14)7(15)5-8(10)17-13(19)16/h4-5,9H,2-3H2,1H3,(H2,16,17)
InChIKeyXCYADMMGWIGRJQ-UHFFFAOYSA-N
XLogP1.84
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-(2-ethylcyclohexyl)-5-fluorobenzimidazol-2-amine
CID 116738177
6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine
CID 116738011
5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine
CID 66086694
5-bromo-1-cyclooctyl-6-fluorobenzimidazol-2-amine
CID 66086490
5-bromo-1-(2,3-dimethylcyclohexyl)-6-fluorobenzimidazol-2-amine
CID 66088621
4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)pyrrolidin-2-one
CID 114155594
(1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156452
6-bromo-1-(1-cyclohexylethyl)-5-fluorobenzimidazol-2-amine
CID 116738302
5-bromo-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazol-2-amine
CID 66087861
1-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-fluorobenzimidazol-2-amine
CID 66088063
5-bromo-1-(3-ethylcyclohexyl)-6-fluorobenzimidazol-2-amine
CID 66085937
5-bromo-1-(2,3-dihydro-1H-inden-2-yl)-6-fluorobenzimidazol-2-amine
CID 107853135

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
The IUPAC name of 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione (CID 116738405) is 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
The canonical SMILES for 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione is CN1C(=O)CCC(n2c(N)nc3cc(F)c(Br)cc32)C1=O.
What is the InChIKey of 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
The InChIKey is XCYADMMGWIGRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O2/c1-18-11(20)3-2-9(12(18)21)19-10-4-6(14)7(15)5-8(10)17-13(19)16/h4-5,9H,2-3H2,1H3,(H2,16,17).
What are the key properties of 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione has a molecular weight of 355.17 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 116738405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).