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

C6H6Br2N2O — CID 66309757

IUPAC5-bromo-3-(2-bromoethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCBr
InChIInChI=1S/C6H6Br2N2O/c7-1-2-10-4-9-3-5(8)6(10)11/h3-4H,1-2H2
InChIKeyUTXPZRYKXGJUAP-UHFFFAOYSA-N
MW281.94 g/mol
LogP1.40
Rot. Bonds2

About 5-bromo-3-(2-bromoethyl)pyrimidin-4-one

5-bromo-3-(2-bromoethyl)pyrimidin-4-one (PubChem CID 66309757) has the molecular formula C6H6Br2N2O and a molecular weight of 281.94 g/mol. Its IUPAC name is 5-bromo-3-(2-bromoethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-bromoethyl)pyrimidin-4-one
PubChem CID66309757
Molecular FormulaC6H6Br2N2O
Molecular Weight281.94 g/mol
Exact Mass279.88
IUPAC Name5-bromo-3-(2-bromoethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCBr
InChIInChI=1S/C6H6Br2N2O/c7-1-2-10-4-9-3-5(8)6(10)11/h3-4H,1-2H2
InChIKeyUTXPZRYKXGJUAP-UHFFFAOYSA-N
XLogP1.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.94
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(2-bromoethyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-bromoethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-bromoethyl)pyrimidin-4-one (CID 66309757) is 5-bromo-3-(2-bromoethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-bromoethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-bromoethyl)pyrimidin-4-one is O=c1c(Br)cncn1CCBr.
What is the InChIKey of 5-bromo-3-(2-bromoethyl)pyrimidin-4-one?
The InChIKey is UTXPZRYKXGJUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Br2N2O/c7-1-2-10-4-9-3-5(8)6(10)11/h3-4H,1-2H2.
What are the key properties of 5-bromo-3-(2-bromoethyl)pyrimidin-4-one?
5-bromo-3-(2-bromoethyl)pyrimidin-4-one has a molecular weight of 281.94 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-bromoethyl)pyrimidin-4-one is sourced from PubChem (CID 66309757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).