6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one

C9H13ClN2O4S — CID 114585347

IUPAC6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one
SMILESCCS(=O)(=O)CCn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C9H13ClN2O4S/c1-3-17(14,15)5-4-12-6-11-8(10)7(16-2)9(12)13/h6H,3-5H2,1-2H3
InChIKeyDEBJMZDJUZSKSL-UHFFFAOYSA-N
MW280.73 g/mol
LogP0.34
Rot. Bonds5

About 6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one

6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one (PubChem CID 114585347) has the molecular formula C9H13ClN2O4S and a molecular weight of 280.73 g/mol. Its IUPAC name is 6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one
PubChem CID114585347
Molecular FormulaC9H13ClN2O4S
Molecular Weight280.73 g/mol
Exact Mass280.03
IUPAC Name6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one
SMILESCCS(=O)(=O)CCn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C9H13ClN2O4S/c1-3-17(14,15)5-4-12-6-11-8(10)7(16-2)9(12)13/h6H,3-5H2,1-2H3
InChIKeyDEBJMZDJUZSKSL-UHFFFAOYSA-N
XLogP0.34
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-Chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114585310
6-Chloro-5-methoxy-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728659
6-Chloro-5-methoxy-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728660
3-(2-Tert-butylsulfonylethyl)-6-chloro-5-methoxypyrimidin-4-one
CID 113870578
6-Chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 114585106
6-Chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one
CID 114585114
6-Chloro-5-methoxy-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114585207
6-Chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 114585232
6-Chloro-3-(3-ethylsulfonylpropyl)-5-methoxypyrimidin-4-one
CID 114585295
6-Chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one
CID 114585368
6-Chloro-3-(2-ethylsulfanylethyl)-5-methoxypyrimidin-4-one
CID 114585435
6-Chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one
CID 114585473

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one (CID 114585347) is 6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one is CCS(=O)(=O)CCn1cnc(Cl)c(OC)c1=O.
What is the InChIKey of 6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one?
The InChIKey is DEBJMZDJUZSKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S/c1-3-17(14,15)5-4-12-6-11-8(10)7(16-2)9(12)13/h6H,3-5H2,1-2H3.
What are the key properties of 6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one?
6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one has a molecular weight of 280.73 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 114585347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).