5-(4-bromophenyl)-2-methylsulfonylpyrimidine

C11H9BrN2O2S — CID 4527059

IUPAC5-(4-bromophenyl)-2-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1ncc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C11H9BrN2O2S/c1-17(15,16)11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3
InChIKeyUHPHXPSNZMFXOX-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.31
Rot. Bonds2

About 5-(4-bromophenyl)-2-methylsulfonylpyrimidine

5-(4-bromophenyl)-2-methylsulfonylpyrimidine (PubChem CID 4527059) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-methylsulfonylpyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-methylsulfonylpyrimidine
PubChem CID4527059
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name5-(4-bromophenyl)-2-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1ncc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C11H9BrN2O2S/c1-17(15,16)11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3
InChIKeyUHPHXPSNZMFXOX-UHFFFAOYSA-N
XLogP2.31
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-methylsulfonylpyrimidine?
The IUPAC name of 5-(4-bromophenyl)-2-methylsulfonylpyrimidine (CID 4527059) is 5-(4-bromophenyl)-2-methylsulfonylpyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-2-methylsulfonylpyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-2-methylsulfonylpyrimidine is CS(=O)(=O)c1ncc(-c2ccc(Br)cc2)cn1.
What is the InChIKey of 5-(4-bromophenyl)-2-methylsulfonylpyrimidine?
The InChIKey is UHPHXPSNZMFXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-17(15,16)11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3.
What are the key properties of 5-(4-bromophenyl)-2-methylsulfonylpyrimidine?
5-(4-bromophenyl)-2-methylsulfonylpyrimidine has a molecular weight of 313.18 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-methylsulfonylpyrimidine is sourced from PubChem (CID 4527059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).