2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one

C13H19BrN4O — CID 54875491

IUPAC2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)C(Br)C(=O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C13H19BrN4O/c1-10(2)12(14)13(19)18-7-5-17(6-8-18)11-9-15-3-4-16-11/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyXUEPEYOYVLNVIK-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.54
Rot. Bonds3

About 2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one

2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 54875491) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID54875491
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)C(Br)C(=O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C13H19BrN4O/c1-10(2)12(14)13(19)18-7-5-17(6-8-18)11-9-15-3-4-16-11/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyXUEPEYOYVLNVIK-UHFFFAOYSA-N
XLogP1.54
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.54
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-amino-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 54872686
(2R)-2-chloro-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 93378573
2-(aminomethyl)-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 65227347
2-amino-3,3-dimethyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 76894907
2-phenyl-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 71322934
(2S)-2-amino-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 79024559
3-amino-2-methoxy-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 106112141
2-(aminomethyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 65227346
1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 60715497
(2R)-2-(4-methoxyphenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 42024714
2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 86284578
2-(4-pyrazin-2-ylpiperazin-1-yl)propanoic acid
CID 62311866

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one (CID 54875491) is 2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one is CC(C)C(Br)C(=O)N1CCN(c2cnccn2)CC1.
What is the InChIKey of 2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is XUEPEYOYVLNVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-10(2)12(14)13(19)18-7-5-17(6-8-18)11-9-15-3-4-16-11/h3-4,9-10,12H,5-8H2,1-2H3.
What are the key properties of 2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one?
2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 327.23 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 54875491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).