1-(2-bromoethyl)-5-methylpyrimidin-2-one

C7H9BrN2O — CID 63206125

IUPAC1-(2-bromoethyl)-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CCBr)c1
InChIInChI=1S/C7H9BrN2O/c1-6-4-9-7(11)10(5-6)3-2-8/h4-5H,2-3H2,1H3
InChIKeyVNFLSNSHTYEGLV-UHFFFAOYSA-N
MW217.07 g/mol
LogP0.95
Rot. Bonds2

About 1-(2-bromoethyl)-5-methylpyrimidin-2-one

1-(2-bromoethyl)-5-methylpyrimidin-2-one (PubChem CID 63206125) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 1-(2-bromoethyl)-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-(2-bromoethyl)-5-methylpyrimidin-2-one
PubChem CID63206125
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name1-(2-bromoethyl)-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CCBr)c1
InChIInChI=1S/C7H9BrN2O/c1-6-4-9-7(11)10(5-6)3-2-8/h4-5H,2-3H2,1H3
InChIKeyVNFLSNSHTYEGLV-UHFFFAOYSA-N
XLogP0.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-bromoethyl)-5-methylpyrimidin-2-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 1-(2-bromoethyl)-5-methylpyrimidin-2-one?
The IUPAC name of 1-(2-bromoethyl)-5-methylpyrimidin-2-one (CID 63206125) is 1-(2-bromoethyl)-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-(2-bromoethyl)-5-methylpyrimidin-2-one?
The canonical SMILES for 1-(2-bromoethyl)-5-methylpyrimidin-2-one is Cc1cnc(=O)n(CCBr)c1.
What is the InChIKey of 1-(2-bromoethyl)-5-methylpyrimidin-2-one?
The InChIKey is VNFLSNSHTYEGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-6-4-9-7(11)10(5-6)3-2-8/h4-5H,2-3H2,1H3.
What are the key properties of 1-(2-bromoethyl)-5-methylpyrimidin-2-one?
1-(2-bromoethyl)-5-methylpyrimidin-2-one has a molecular weight of 217.07 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-5-methylpyrimidin-2-one is sourced from PubChem (CID 63206125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).