2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone

C12H16BrN3O — CID 86665640

IUPAC2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
SMILESCN1CCN(c2ccc(C(=O)CBr)cn2)CC1
InChIInChI=1S/C12H16BrN3O/c1-15-4-6-16(7-5-15)12-3-2-10(9-14-12)11(17)8-13/h2-3,9H,4-8H2,1H3
InChIKeyIJQXLELNQWXNEB-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.41
Rot. Bonds3

About 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone

2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone (PubChem CID 86665640) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
PubChem CID86665640
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
SMILESCN1CCN(c2ccc(C(=O)CBr)cn2)CC1
InChIInChI=1S/C12H16BrN3O/c1-15-4-6-16(7-5-15)12-3-2-10(9-14-12)11(17)8-13/h2-3,9H,4-8H2,1H3
InChIKeyIJQXLELNQWXNEB-UHFFFAOYSA-N
XLogP1.41
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide
CID 87943984
1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethanone
CID 22893150
1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]propan-1-one
CID 166604192
1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]propan-1-one
CID 102546833
2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid
CID 83896648
2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
CID 158909763
N-(cyclohexylmethyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 25182094
[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109154550
6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbothioamide
CID 28775051
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109154538
N-[2,6-di(propan-2-yl)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154591
6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid;hydrochloride
CID 154881659

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone (CID 86665640) is 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone is CN1CCN(c2ccc(C(=O)CBr)cn2)CC1.
What is the InChIKey of 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?
The InChIKey is IJQXLELNQWXNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-15-4-6-16(7-5-15)12-3-2-10(9-14-12)11(17)8-13/h2-3,9H,4-8H2,1H3.
What are the key properties of 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?
2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone has a molecular weight of 298.18 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 86665640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).