3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one

C14H22BrN3O — CID 80669820

IUPAC3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(N2CCC(CBr)CC2)c1=O
InChIInChI=1S/C14H22BrN3O/c1-14(2,3)18-9-6-16-12(13(18)19)17-7-4-11(10-15)5-8-17/h6,9,11H,4-5,7-8,10H2,1-3H3
InChIKeyDLURHQVCZJCOQO-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.61
Rot. Bonds2

About 3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one

3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one (PubChem CID 80669820) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one
PubChem CID80669820
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(N2CCC(CBr)CC2)c1=O
InChIInChI=1S/C14H22BrN3O/c1-14(2,3)18-9-6-16-12(13(18)19)17-7-4-11(10-15)5-8-17/h6,9,11H,4-5,7-8,10H2,1-3H3
InChIKeyDLURHQVCZJCOQO-UHFFFAOYSA-N
XLogP2.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.61
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

1-tert-butyl-3-[4-(methylaminomethyl)piperidin-1-yl]pyrazin-2-one
CID 62928367
3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one
CID 62927962
3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one
CID 80667305
1-tert-butyl-3-(4-hydroxy-3-methylpiperidin-1-yl)pyrazin-2-one
CID 114680888
1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one
CID 63392177
2-[4-(4-tert-butyl-3-oxopyrazin-2-yl)piperazin-1-yl]acetic acid
CID 62939430
3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 80679392
3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one
CID 80680208
2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine
CID 114599919
3-[4-(2-aminoethyl)piperidin-1-yl]-1-methylpyrazin-2-one
CID 62940456
1-(4-tert-butyl-3-oxopyrazin-2-yl)-3-methylpiperidine-2-carboxylic acid
CID 107070229
1-tert-butyl-3-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazin-2-one
CID 62929202

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one (CID 80669820) is 3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one is CC(C)(C)n1ccnc(N2CCC(CBr)CC2)c1=O.
What is the InChIKey of 3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one?
The InChIKey is DLURHQVCZJCOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-14(2,3)18-9-6-16-12(13(18)19)17-7-4-11(10-15)5-8-17/h6,9,11H,4-5,7-8,10H2,1-3H3.
What are the key properties of 3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one?
3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one has a molecular weight of 328.25 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 80669820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).