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

C12H19ClN2O3S — CID 106728654

IUPAC3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H19ClN2O3S/c1-5-10-14-9(13)8-11(16)15(10)6-7-19(17,18)12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyQVCVKPUSZOBXNX-UHFFFAOYSA-N
MW306.82 g/mol
LogP1.67
Rot. Bonds4

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

3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one (PubChem CID 106728654) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.82 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one
PubChem CID106728654
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.82 g/mol
Exact Mass306.08
IUPAC Name3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H19ClN2O3S/c1-5-10-14-9(13)8-11(16)15(10)6-7-19(17,18)12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyQVCVKPUSZOBXNX-UHFFFAOYSA-N
XLogP1.67
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
6-Chloro-2-ethyl-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728653
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
3-(2-Tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
CID 106728658
6-Chloro-3-(3-ethylsulfonylpropyl)-2-propan-2-ylpyrimidin-4-one
CID 113604614

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one (CID 106728654) is 3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one is CCc1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one?
The InChIKey is QVCVKPUSZOBXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-5-10-14-9(13)8-11(16)15(10)6-7-19(17,18)12(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one?
3-(2-tert-butylsulfonylethyl)-6-chloro-2-ethylpyrimidin-4-one has a molecular weight of 306.82 g/mol, XLogP of 1.67, 4 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-ethylpyrimidin-4-one is sourced from PubChem (CID 106728654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).