4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine

C12H9BrClFN2S — CID 25184799

IUPAC4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine
SMILESCC(Br)c1ncnc(Sc2ccc(Cl)cc2)c1F
InChIInChI=1S/C12H9BrClFN2S/c1-7(13)11-10(15)12(17-6-16-11)18-9-4-2-8(14)3-5-9/h2-7H,1H3
InChIKeyGWNMNIJGSJIQCB-UHFFFAOYSA-N
MW347.64 g/mol
LogP4.88
Rot. Bonds3

About 4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine

4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine (PubChem CID 25184799) has the molecular formula C12H9BrClFN2S and a molecular weight of 347.64 g/mol. Its IUPAC name is 4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine.

Molecular Properties

Compound Name4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine
PubChem CID25184799
Molecular FormulaC12H9BrClFN2S
Molecular Weight347.64 g/mol
Exact Mass345.93
IUPAC Name4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine
SMILESCC(Br)c1ncnc(Sc2ccc(Cl)cc2)c1F
InChIInChI=1S/C12H9BrClFN2S/c1-7(13)11-10(15)12(17-6-16-11)18-9-4-2-8(14)3-5-9/h2-7H,1H3
InChIKeyGWNMNIJGSJIQCB-UHFFFAOYSA-N
XLogP4.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine 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)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine?
The IUPAC name of 4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine (CID 25184799) is 4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine.
What is the SMILES notation for 4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine?
The canonical SMILES for 4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine is CC(Br)c1ncnc(Sc2ccc(Cl)cc2)c1F.
What is the InChIKey of 4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine?
The InChIKey is GWNMNIJGSJIQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2S/c1-7(13)11-10(15)12(17-6-16-11)18-9-4-2-8(14)3-5-9/h2-7H,1H3.
What are the key properties of 4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine?
4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine has a molecular weight of 347.64 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-6-(4-chlorophenyl)sulfanyl-5-fluoropyrimidine is sourced from PubChem (CID 25184799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).