2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone

C13H18BrN3O — CID 113454523

IUPAC2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone
SMILESCN1CCN(C)C(C(=O)Cc2cncc(Br)c2)C1
InChIInChI=1S/C13H18BrN3O/c1-16-3-4-17(2)12(9-16)13(18)6-10-5-11(14)8-15-7-10/h5,7-8,12H,3-4,6,9H2,1-2H3
InChIKeyDKYAUHHCCVDHRW-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.20
Rot. Bonds3

About 2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone

2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone (PubChem CID 113454523) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone
PubChem CID113454523
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone
SMILESCN1CCN(C)C(C(=O)Cc2cncc(Br)c2)C1
InChIInChI=1S/C13H18BrN3O/c1-16-3-4-17(2)12(9-16)13(18)6-10-5-11(14)8-15-7-10/h5,7-8,12H,3-4,6,9H2,1-2H3
InChIKeyDKYAUHHCCVDHRW-UHFFFAOYSA-N
XLogP1.20
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone (CID 113454523) is 2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone is CN1CCN(C)C(C(=O)Cc2cncc(Br)c2)C1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone?
The InChIKey is DKYAUHHCCVDHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-16-3-4-17(2)12(9-16)13(18)6-10-5-11(14)8-15-7-10/h5,7-8,12H,3-4,6,9H2,1-2H3.
What are the key properties of 2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone?
2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone has a molecular weight of 312.21 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone is sourced from PubChem (CID 113454523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).