5-(2-bromoethyl)-2-methoxypyrimidine

C7H9BrN2O — CID 126979294

IUPAC5-(2-bromoethyl)-2-methoxypyrimidine
SMILESCOc1ncc(CCBr)cn1
InChIInChI=1S/C7H9BrN2O/c1-11-7-9-4-6(2-3-8)5-10-7/h4-5H,2-3H2,1H3
InChIKeyCONDWWCSFZFXMF-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.42
Rot. Bonds3

About 5-(2-bromoethyl)-2-methoxypyrimidine

5-(2-bromoethyl)-2-methoxypyrimidine (PubChem CID 126979294) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 5-(2-bromoethyl)-2-methoxypyrimidine.

Molecular Properties

Compound Name5-(2-bromoethyl)-2-methoxypyrimidine
PubChem CID126979294
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name5-(2-bromoethyl)-2-methoxypyrimidine
SMILESCOc1ncc(CCBr)cn1
InChIInChI=1S/C7H9BrN2O/c1-11-7-9-4-6(2-3-8)5-10-7/h4-5H,2-3H2,1H3
InChIKeyCONDWWCSFZFXMF-UHFFFAOYSA-N
XLogP1.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-bromoethyl)-2-methoxypyrimidine 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-(2-bromoethyl)-2-methoxypyrimidine?
The IUPAC name of 5-(2-bromoethyl)-2-methoxypyrimidine (CID 126979294) is 5-(2-bromoethyl)-2-methoxypyrimidine.
What is the SMILES notation for 5-(2-bromoethyl)-2-methoxypyrimidine?
The canonical SMILES for 5-(2-bromoethyl)-2-methoxypyrimidine is COc1ncc(CCBr)cn1.
What is the InChIKey of 5-(2-bromoethyl)-2-methoxypyrimidine?
The InChIKey is CONDWWCSFZFXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-11-7-9-4-6(2-3-8)5-10-7/h4-5H,2-3H2,1H3.
What are the key properties of 5-(2-bromoethyl)-2-methoxypyrimidine?
5-(2-bromoethyl)-2-methoxypyrimidine has a molecular weight of 217.07 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-2-methoxypyrimidine is sourced from PubChem (CID 126979294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).