5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one

C7H8Cl2N2O3S — CID 114583022

IUPAC5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
SMILESCS(=O)(=O)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H8Cl2N2O3S/c1-15(13,14)3-2-11-4-10-6(9)5(8)7(11)12/h4H,2-3H2,1H3
InChIKeyAQKNKBNULXFWFI-UHFFFAOYSA-N
MW271.12 g/mol
LogP0.59
Rot. Bonds3

About 5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one

5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one (PubChem CID 114583022) has the molecular formula C7H8Cl2N2O3S and a molecular weight of 271.12 g/mol. Its IUPAC name is 5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
PubChem CID114583022
Molecular FormulaC7H8Cl2N2O3S
Molecular Weight271.12 g/mol
Exact Mass269.96
IUPAC Name5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
SMILESCS(=O)(=O)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H8Cl2N2O3S/c1-15(13,14)3-2-11-4-10-6(9)5(8)7(11)12/h4H,2-3H2,1H3
InChIKeyAQKNKBNULXFWFI-UHFFFAOYSA-N
XLogP0.59
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
5,6-Dichloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728647
3-(2-Tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one
CID 106728648
5-Bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728649
6-Chloro-5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728651
6-Chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728652
3-(2-Tert-butylsulfonylethyl)-6-chloro-5-iodopyrimidin-4-one
CID 113870574
6-Chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 114582019
6-Chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 114582156

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one (CID 114583022) is 5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one is CS(=O)(=O)CCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The InChIKey is AQKNKBNULXFWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2O3S/c1-15(13,14)3-2-11-4-10-6(9)5(8)7(11)12/h4H,2-3H2,1H3.
What are the key properties of 5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one?
5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one has a molecular weight of 271.12 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 114583022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).