4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine

C7H8BrFN2S — CID 25195556

IUPAC4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine
SMILESCSc1ncnc(C(C)Br)c1F
InChIInChI=1S/C7H8BrFN2S/c1-4(8)6-5(9)7(12-2)11-3-10-6/h3-4H,1-2H3
InChIKeyAEOVFGSYOTWIPV-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.79
Rot. Bonds2

About 4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine

4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine (PubChem CID 25195556) has the molecular formula C7H8BrFN2S and a molecular weight of 251.12 g/mol. Its IUPAC name is 4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine
PubChem CID25195556
Molecular FormulaC7H8BrFN2S
Molecular Weight251.12 g/mol
Exact Mass249.96
IUPAC Name4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine
SMILESCSc1ncnc(C(C)Br)c1F
InChIInChI=1S/C7H8BrFN2S/c1-4(8)6-5(9)7(12-2)11-3-10-6/h3-4H,1-2H3
InChIKeyAEOVFGSYOTWIPV-UHFFFAOYSA-N
XLogP2.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine 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 4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine?
The IUPAC name of 4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine (CID 25195556) is 4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine.
What is the SMILES notation for 4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine?
The canonical SMILES for 4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine is CSc1ncnc(C(C)Br)c1F.
What is the InChIKey of 4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine?
The InChIKey is AEOVFGSYOTWIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrFN2S/c1-4(8)6-5(9)7(12-2)11-3-10-6/h3-4H,1-2H3.
What are the key properties of 4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine?
4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine has a molecular weight of 251.12 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-5-fluoro-6-methylsulfanylpyrimidine is sourced from PubChem (CID 25195556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).