3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one

C11H17ClN2O3S — CID 106728639

IUPAC3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H17ClN2O3S/c1-8-13-9(12)7-10(15)14(8)5-6-18(16,17)11(2,3)4/h7H,5-6H2,1-4H3
InChIKeyICPCASQNOIBJCQ-UHFFFAOYSA-N
MW292.79 g/mol
LogP1.42
Rot. Bonds3

About 3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one

3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one (PubChem CID 106728639) has the molecular formula C11H17ClN2O3S and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one
PubChem CID106728639
Molecular FormulaC11H17ClN2O3S
Molecular Weight292.79 g/mol
Exact Mass292.06
IUPAC Name3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H17ClN2O3S/c1-8-13-9(12)7-10(15)14(8)5-6-18(16,17)11(2,3)4/h7H,5-6H2,1-4H3
InChIKeyICPCASQNOIBJCQ-UHFFFAOYSA-N
XLogP1.42
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Tert-butylsulfonylethyl)pyrimidin-4-one
CID 103734624
3-(2-Tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one
CID 106728601
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
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
6-Chloro-2-ethyl-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728653
3-(2-Tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one
CID 106728654
6-Chloro-2-cyclopropyl-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728655
3-(2-Tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one
CID 106728656
6-Chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728657

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one (CID 106728639) is 3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one?
The InChIKey is ICPCASQNOIBJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O3S/c1-8-13-9(12)7-10(15)14(8)5-6-18(16,17)11(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one?
3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one has a molecular weight of 292.79 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one is sourced from PubChem (CID 106728639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).