5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one

C7H8Br2N2O — CID 66310232

IUPAC5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCBr)c(=O)c1Br
InChIInChI=1S/C7H8Br2N2O/c1-5-6(9)7(12)11(3-2-8)4-10-5/h4H,2-3H2,1H3
InChIKeyFBZPIXZPBWNMRM-UHFFFAOYSA-N
MW295.96 g/mol
LogP1.71
Rot. Bonds2

About 5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one

5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one (PubChem CID 66310232) has the molecular formula C7H8Br2N2O and a molecular weight of 295.96 g/mol. Its IUPAC name is 5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one
PubChem CID66310232
Molecular FormulaC7H8Br2N2O
Molecular Weight295.96 g/mol
Exact Mass293.90
IUPAC Name5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCBr)c(=O)c1Br
InChIInChI=1S/C7H8Br2N2O/c1-5-6(9)7(12)11(3-2-8)4-10-5/h4H,2-3H2,1H3
InChIKeyFBZPIXZPBWNMRM-UHFFFAOYSA-N
XLogP1.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.96
LogP ≤ 51.71
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 5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one (CID 66310232) is 5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one is Cc1ncn(CCBr)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one?
The InChIKey is FBZPIXZPBWNMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2N2O/c1-5-6(9)7(12)11(3-2-8)4-10-5/h4H,2-3H2,1H3.
What are the key properties of 5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one?
5-bromo-3-(2-bromoethyl)-6-methylpyrimidin-4-one has a molecular weight of 295.96 g/mol, XLogP of 1.71, 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)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).