3-(2-bromoethyl)pyrimidin-4-one

C6H7BrN2O — CID 63768472

IUPAC3-(2-bromoethyl)pyrimidin-4-one
SMILESO=c1ccncn1CCBr
InChIInChI=1S/C6H7BrN2O/c7-2-4-9-5-8-3-1-6(9)10/h1,3,5H,2,4H2
InChIKeyKNGPHNNMIUDMKI-UHFFFAOYSA-N
MW203.04 g/mol
LogP0.64
Rot. Bonds2

About 3-(2-bromoethyl)pyrimidin-4-one

3-(2-bromoethyl)pyrimidin-4-one (PubChem CID 63768472) has the molecular formula C6H7BrN2O and a molecular weight of 203.04 g/mol. Its IUPAC name is 3-(2-bromoethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-bromoethyl)pyrimidin-4-one
PubChem CID63768472
Molecular FormulaC6H7BrN2O
Molecular Weight203.04 g/mol
Exact Mass201.97
IUPAC Name3-(2-bromoethyl)pyrimidin-4-one
SMILESO=c1ccncn1CCBr
InChIInChI=1S/C6H7BrN2O/c7-2-4-9-5-8-3-1-6(9)10/h1,3,5H,2,4H2
InChIKeyKNGPHNNMIUDMKI-UHFFFAOYSA-N
XLogP0.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.04
LogP ≤ 50.64
H-Bond Donors ≤ 50
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 3-(2-bromoethyl)pyrimidin-4-one?
The IUPAC name of 3-(2-bromoethyl)pyrimidin-4-one (CID 63768472) is 3-(2-bromoethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2-bromoethyl)pyrimidin-4-one?
The canonical SMILES for 3-(2-bromoethyl)pyrimidin-4-one is O=c1ccncn1CCBr.
What is the InChIKey of 3-(2-bromoethyl)pyrimidin-4-one?
The InChIKey is KNGPHNNMIUDMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O/c7-2-4-9-5-8-3-1-6(9)10/h1,3,5H,2,4H2.
What are the key properties of 3-(2-bromoethyl)pyrimidin-4-one?
3-(2-bromoethyl)pyrimidin-4-one has a molecular weight of 203.04 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)pyrimidin-4-one is sourced from PubChem (CID 63768472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).