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

C12H17Br2N3O — CID 87943984

IUPAC2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide
SMILESBr.CN1CCN(c2ccc(C(=O)CBr)cn2)CC1
InChIInChI=1S/C12H16BrN3O.BrH/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;1H
InChIKeyVWDFGRPHZVIHTQ-UHFFFAOYSA-N
MW379.10 g/mol
LogP1.99
Rot. Bonds3

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

2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide (PubChem CID 87943984) has the molecular formula C12H17Br2N3O and a molecular weight of 379.10 g/mol. Its IUPAC name is 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide
PubChem CID87943984
Molecular FormulaC12H17Br2N3O
Molecular Weight379.10 g/mol
Exact Mass376.97
IUPAC Name2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide
SMILESBr.CN1CCN(c2ccc(C(=O)CBr)cn2)CC1
InChIInChI=1S/C12H16BrN3O.BrH/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;1H
InChIKeyVWDFGRPHZVIHTQ-UHFFFAOYSA-N
XLogP1.99
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.10
LogP ≤ 51.99
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
CID 86665640
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;hydrobromide?
The IUPAC name of 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide (CID 87943984) is 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide is Br.CN1CCN(c2ccc(C(=O)CBr)cn2)CC1.
What is the InChIKey of 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide?
The InChIKey is VWDFGRPHZVIHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O.BrH/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;1H.
What are the key properties of 2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide?
2-bromo-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;hydrobromide has a molecular weight of 379.10 g/mol, XLogP of 1.99, 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;hydrobromide is sourced from PubChem (CID 87943984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).