1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C15H22BrN3O — CID 175661845

IUPAC1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCC(Cc2cnc(Br)cn2)C1
InChIInChI=1S/C15H22BrN3O/c1-15(2,3)14(20)19-6-4-5-11(10-19)7-12-8-18-13(16)9-17-12/h8-9,11H,4-7,10H2,1-3H3
InChIKeyOWIFILDZVINCKF-UHFFFAOYSA-N
MW340.27 g/mol
LogP3.07
Rot. Bonds2

About 1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 175661845) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID175661845
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCC(Cc2cnc(Br)cn2)C1
InChIInChI=1S/C15H22BrN3O/c1-15(2,3)14(20)19-6-4-5-11(10-19)7-12-8-18-13(16)9-17-12/h8-9,11H,4-7,10H2,1-3H3
InChIKeyOWIFILDZVINCKF-UHFFFAOYSA-N
XLogP3.07
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazine
CID 129407000
1-[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 124951805
2,2-dimethyl-1-[(3R)-3-[[5-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124969820
1-[(3R)-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 124989609
1-[(3R)-3-[[5-(1-ethylpyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 125015816
2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
CID 125016939
[5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 95842690
3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one
CID 129276778
tert-butyl 3-[(5-bromopyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 167713477
azocan-1-yl-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazin-2-yl]methanone
CID 95829493
1-[3-(2-aminoethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 44784895
1-[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 125002279

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 175661845) is 1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCC(Cc2cnc(Br)cn2)C1.
What is the InChIKey of 1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OWIFILDZVINCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-15(2,3)14(20)19-6-4-5-11(10-19)7-12-8-18-13(16)9-17-12/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 340.27 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromopyrazin-2-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 175661845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).