2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one

C6H6BrFN2O — CID 140987924

IUPAC2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one
SMILESCC(Br)c1ncc(F)c(=O)[nH]1
InChIInChI=1S/C6H6BrFN2O/c1-3(7)5-9-2-4(8)6(11)10-5/h2-3H,1H3,(H,9,10,11)
InChIKeyYQBUAXDLMALHRO-UHFFFAOYSA-N
MW221.03 g/mol
LogP1.36
Rot. Bonds1

About 2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one

2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one (PubChem CID 140987924) has the molecular formula C6H6BrFN2O and a molecular weight of 221.03 g/mol. Its IUPAC name is 2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one
PubChem CID140987924
Molecular FormulaC6H6BrFN2O
Molecular Weight221.03 g/mol
Exact Mass219.96
IUPAC Name2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one
SMILESCC(Br)c1ncc(F)c(=O)[nH]1
InChIInChI=1S/C6H6BrFN2O/c1-3(7)5-9-2-4(8)6(11)10-5/h2-3H,1H3,(H,9,10,11)
InChIKeyYQBUAXDLMALHRO-UHFFFAOYSA-N
XLogP1.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.03
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one (CID 140987924) is 2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one is CC(Br)c1ncc(F)c(=O)[nH]1.
What is the InChIKey of 2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one?
The InChIKey is YQBUAXDLMALHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrFN2O/c1-3(7)5-9-2-4(8)6(11)10-5/h2-3H,1H3,(H,9,10,11).
What are the key properties of 2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one?
2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one has a molecular weight of 221.03 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-5-fluoro-1H-pyrimidin-6-one is sourced from PubChem (CID 140987924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).