[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone

C12H16BrN3O — CID 102922727

IUPAC[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESO=C(c1cncnc1)N1CCCCC1CCBr
InChIInChI=1S/C12H16BrN3O/c13-5-4-11-3-1-2-6-16(11)12(17)10-7-14-9-15-8-10/h7-9,11H,1-6H2
InChIKeyAUJKCBRUCTUNDX-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.26
Rot. Bonds3

About [2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone

[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 102922727) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is [2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
PubChem CID102922727
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESO=C(c1cncnc1)N1CCCCC1CCBr
InChIInChI=1S/C12H16BrN3O/c13-5-4-11-3-1-2-6-16(11)12(17)10-7-14-9-15-8-10/h7-9,11H,1-6H2
InChIKeyAUJKCBRUCTUNDX-UHFFFAOYSA-N
XLogP2.26
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 104629891
[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922712
[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80666598
[2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 80666601
[2-(2-bromoethyl)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 80666279
[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
CID 106689928
[2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone
CID 103122477
3-[1-(pyridine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62215598
methyl (2R)-1-(pyrimidine-5-carbonyl)piperidine-2-carboxylate
CID 104626640
pyridin-4-yl-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 95111669
3-[1-(5-fluoropyridine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 104785546
[2-(2-bromoethyl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 80665862

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone (CID 102922727) is [2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone is O=C(c1cncnc1)N1CCCCC1CCBr.
What is the InChIKey of [2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is AUJKCBRUCTUNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-5-4-11-3-1-2-6-16(11)12(17)10-7-14-9-15-8-10/h7-9,11H,1-6H2.
What are the key properties of [2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone?
[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 298.18 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 102922727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).