6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one

C9H13ClN2O3S — CID 114581846

IUPAC6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one
SMILESCCS(=O)(=O)CCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O3S/c1-3-16(14,15)5-4-12-7(2)11-8(10)6-9(12)13/h6H,3-5H2,1-2H3
InChIKeyMADVLASCSBTXMP-UHFFFAOYSA-N
MW264.73 g/mol
LogP0.64
Rot. Bonds4

About 6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one

6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one (PubChem CID 114581846) has the molecular formula C9H13ClN2O3S and a molecular weight of 264.73 g/mol. Its IUPAC name is 6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one
PubChem CID114581846
Molecular FormulaC9H13ClN2O3S
Molecular Weight264.73 g/mol
Exact Mass264.03
IUPAC Name6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one
SMILESCCS(=O)(=O)CCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O3S/c1-3-16(14,15)5-4-12-7(2)11-8(10)6-9(12)13/h6H,3-5H2,1-2H3
InChIKeyMADVLASCSBTXMP-UHFFFAOYSA-N
XLogP0.64
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Ethylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340694
5-Iodo-2-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728599
6-Chloro-2-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728637
6-Chloro-2-methyl-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728638
3-(2-Tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one
CID 106728639
6-Chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728640
6-Chloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728641
3-(2-Tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
CID 106728642
5,6-Dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728646
6-Chloro-5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728651
6-Chloro-2-ethyl-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728653
3-(2-Tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one
CID 106728654

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one (CID 114581846) is 6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one is CCS(=O)(=O)CCn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one?
The InChIKey is MADVLASCSBTXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3S/c1-3-16(14,15)5-4-12-7(2)11-8(10)6-9(12)13/h6H,3-5H2,1-2H3.
What are the key properties of 6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one?
6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one has a molecular weight of 264.73 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).