5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one

C9H13BrN2O3S — CID 66310459

IUPAC5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one
SMILESCCS(=O)(=O)CCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H13BrN2O3S/c1-3-16(14,15)5-4-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3
InChIKeyODEAQRYBEGKVGS-UHFFFAOYSA-N
MW309.19 g/mol
LogP0.75
Rot. Bonds4

About 5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one

5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one (PubChem CID 66310459) has the molecular formula C9H13BrN2O3S and a molecular weight of 309.19 g/mol. Its IUPAC name is 5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one
PubChem CID66310459
Molecular FormulaC9H13BrN2O3S
Molecular Weight309.19 g/mol
Exact Mass307.98
IUPAC Name5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one
SMILESCCS(=O)(=O)CCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H13BrN2O3S/c1-3-16(14,15)5-4-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3
InChIKeyODEAQRYBEGKVGS-UHFFFAOYSA-N
XLogP0.75
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one (CID 66310459) is 5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one is CCS(=O)(=O)CCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one?
The InChIKey is ODEAQRYBEGKVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3S/c1-3-16(14,15)5-4-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3.
What are the key properties of 5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one?
5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one has a molecular weight of 309.19 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-ethylsulfonylethyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).