4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one

C11H15BrClN3O — CID 136971957

IUPAC4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2CCBr)c1Cl
InChIInChI=1S/C11H15BrClN3O/c12-5-4-8-3-1-2-6-16(8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17)
InChIKeyOMZDHGKGXMYGAG-UHFFFAOYSA-N
MW320.62 g/mol
LogP2.57
Rot. Bonds3

About 4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one

4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136971957) has the molecular formula C11H15BrClN3O and a molecular weight of 320.62 g/mol. Its IUPAC name is 4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
PubChem CID136971957
Molecular FormulaC11H15BrClN3O
Molecular Weight320.62 g/mol
Exact Mass319.01
IUPAC Name4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2CCBr)c1Cl
InChIInChI=1S/C11H15BrClN3O/c12-5-4-8-3-1-2-6-16(8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17)
InChIKeyOMZDHGKGXMYGAG-UHFFFAOYSA-N
XLogP2.57
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.62
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one (CID 136971957) is 4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCCC2CCBr)c1Cl.
What is the InChIKey of 4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is OMZDHGKGXMYGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3O/c12-5-4-8-3-1-2-6-16(8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17).
What are the key properties of 4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 320.62 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136971957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).