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

C7H9BrN2O3S — CID 66309131

IUPAC5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one
SMILESCS(=O)(=O)CCn1cncc(Br)c1=O
InChIInChI=1S/C7H9BrN2O3S/c1-14(12,13)3-2-10-5-9-4-6(8)7(10)11/h4-5H,2-3H2,1H3
InChIKeyHEEPYIIZMPIAES-UHFFFAOYSA-N
MW281.13 g/mol
LogP0.05
Rot. Bonds3

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

5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one (PubChem CID 66309131) has the molecular formula C7H9BrN2O3S and a molecular weight of 281.13 g/mol. Its IUPAC name is 5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one
PubChem CID66309131
Molecular FormulaC7H9BrN2O3S
Molecular Weight281.13 g/mol
Exact Mass279.95
IUPAC Name5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one
SMILESCS(=O)(=O)CCn1cncc(Br)c1=O
InChIInChI=1S/C7H9BrN2O3S/c1-14(12,13)3-2-10-5-9-4-6(8)7(10)11/h4-5H,2-3H2,1H3
InChIKeyHEEPYIIZMPIAES-UHFFFAOYSA-N
XLogP0.05
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 50.05
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-methylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one (CID 66309131) is 5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one is CS(=O)(=O)CCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The InChIKey is HEEPYIIZMPIAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3S/c1-14(12,13)3-2-10-5-9-4-6(8)7(10)11/h4-5H,2-3H2,1H3.
What are the key properties of 5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one?
5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one has a molecular weight of 281.13 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 66309131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).