4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine

C13H20BrN3O — CID 80663054

IUPAC4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine
SMILESCCOc1cc(N2CCCCC2CCBr)ncn1
InChIInChI=1S/C13H20BrN3O/c1-2-18-13-9-12(15-10-16-13)17-8-4-3-5-11(17)6-7-14/h9-11H,2-8H2,1H3
InChIKeyOBEATSYZCNNBTQ-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.02
Rot. Bonds5

About 4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine

4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine (PubChem CID 80663054) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine.

Molecular Properties

Compound Name4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine
PubChem CID80663054
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine
SMILESCCOc1cc(N2CCCCC2CCBr)ncn1
InChIInChI=1S/C13H20BrN3O/c1-2-18-13-9-12(15-10-16-13)17-8-4-3-5-11(17)6-7-14/h9-11H,2-8H2,1H3
InChIKeyOBEATSYZCNNBTQ-UHFFFAOYSA-N
XLogP3.02
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.02
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

4-[2-(2-chloroethyl)piperidin-1-yl]-6-ethoxypyrimidine
CID 66331141
4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethylpyrimidine
CID 80670776
3-[1-(6-ethoxypyrimidin-4-yl)pyrrolidin-2-yl]propan-1-amine
CID 66332370
N-[[1-(6-ethoxypyrimidin-4-yl)piperidin-2-yl]methyl]ethanamine
CID 66318799
4-[2-(2-chloroethyl)piperidin-1-yl]-6-propoxypyrimidine
CID 66333215
N-methyl-2-[1-(6-propoxypyrimidin-4-yl)piperidin-2-yl]ethanamine
CID 66331777
4-ethoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine
CID 133484854
2-[1-(6-ethoxy-2-pyridinyl)piperidin-2-yl]ethanamine
CID 63767579
N-[[1-(6-propoxypyrimidin-4-yl)piperidin-2-yl]methyl]propan-1-amine
CID 66331992
2-[2-(chloromethyl)piperidin-1-yl]-6-ethoxypyridine
CID 55212201
2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane
CID 116638703
methyl 2-[1-(6-methoxypyrimidin-4-yl)piperidin-2-yl]acetate
CID 66318081

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine?
The IUPAC name of 4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine (CID 80663054) is 4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine.
What is the SMILES notation for 4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine?
The canonical SMILES for 4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine is CCOc1cc(N2CCCCC2CCBr)ncn1.
What is the InChIKey of 4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine?
The InChIKey is OBEATSYZCNNBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-2-18-13-9-12(15-10-16-13)17-8-4-3-5-11(17)6-7-14/h9-11H,2-8H2,1H3.
What are the key properties of 4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine?
4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine has a molecular weight of 314.23 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromoethyl)piperidin-1-yl]-6-ethoxypyrimidine is sourced from PubChem (CID 80663054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).