5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine

C7H9BrN2O4S — CID 90176477

IUPAC5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine
SMILESCOc1nc(S(C)(=O)=O)nc(OC)c1Br
InChIInChI=1S/C7H9BrN2O4S/c1-13-5-4(8)6(14-2)10-7(9-5)15(3,11)12/h1-3H3
InChIKeyHMJOJIFTPCMMAN-UHFFFAOYSA-N
MW297.13 g/mol
LogP0.66
Rot. Bonds3

About 5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine

5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine (PubChem CID 90176477) has the molecular formula C7H9BrN2O4S and a molecular weight of 297.13 g/mol. Its IUPAC name is 5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine.

Molecular Properties

Compound Name5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine
PubChem CID90176477
Molecular FormulaC7H9BrN2O4S
Molecular Weight297.13 g/mol
Exact Mass295.95
IUPAC Name5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine
SMILESCOc1nc(S(C)(=O)=O)nc(OC)c1Br
InChIInChI=1S/C7H9BrN2O4S/c1-13-5-4(8)6(14-2)10-7(9-5)15(3,11)12/h1-3H3
InChIKeyHMJOJIFTPCMMAN-UHFFFAOYSA-N
XLogP0.66
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine 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-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine?
The IUPAC name of 5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine (CID 90176477) is 5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine.
What is the SMILES notation for 5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine?
The canonical SMILES for 5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine is COc1nc(S(C)(=O)=O)nc(OC)c1Br.
What is the InChIKey of 5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine?
The InChIKey is HMJOJIFTPCMMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O4S/c1-13-5-4(8)6(14-2)10-7(9-5)15(3,11)12/h1-3H3.
What are the key properties of 5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine?
5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine has a molecular weight of 297.13 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-dimethoxy-2-methylsulfonylpyrimidine is sourced from PubChem (CID 90176477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).