5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one

C8H11BrN2O3S — CID 66310717

IUPAC5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCS(C)(=O)=O
InChIInChI=1S/C8H11BrN2O3S/c1-6-10-5-7(9)8(12)11(6)3-4-15(2,13)14/h5H,3-4H2,1-2H3
InChIKeyODWAEBAGDVXXIC-UHFFFAOYSA-N
MW295.16 g/mol
LogP0.36
Rot. Bonds3

About 5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one

5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one (PubChem CID 66310717) has the molecular formula C8H11BrN2O3S and a molecular weight of 295.16 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one
PubChem CID66310717
Molecular FormulaC8H11BrN2O3S
Molecular Weight295.16 g/mol
Exact Mass293.97
IUPAC Name5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCS(C)(=O)=O
InChIInChI=1S/C8H11BrN2O3S/c1-6-10-5-7(9)8(12)11(6)3-4-15(2,13)14/h5H,3-4H2,1-2H3
InChIKeyODWAEBAGDVXXIC-UHFFFAOYSA-N
XLogP0.36
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one (CID 66310717) is 5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCS(C)(=O)=O.
What is the InChIKey of 5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The InChIKey is ODWAEBAGDVXXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3S/c1-6-10-5-7(9)8(12)11(6)3-4-15(2,13)14/h5H,3-4H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one?
5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one has a molecular weight of 295.16 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 66310717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).