3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one

C13H21ClN2O3S — CID 106728658

IUPAC3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H21ClN2O3S/c1-9(2)12-15-10(14)8-11(17)16(12)6-7-20(18,19)13(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeySHSGNDDQJRIHHY-UHFFFAOYSA-N
MW320.84 g/mol
LogP2.23
Rot. Bonds4

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

3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one (PubChem CID 106728658) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
PubChem CID106728658
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC Name3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H21ClN2O3S/c1-9(2)12-15-10(14)8-11(17)16(12)6-7-20(18,19)13(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeySHSGNDDQJRIHHY-UHFFFAOYSA-N
XLogP2.23
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 52.23
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
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
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-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one (CID 106728658) is 3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
The InChIKey is SHSGNDDQJRIHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3S/c1-9(2)12-15-10(14)8-11(17)16(12)6-7-20(18,19)13(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
3-(2-tert-butylsulfonylethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one has a molecular weight of 320.84 g/mol, XLogP of 2.23, 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-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 106728658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).