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

C13H19ClN2O3S — CID 106728656

IUPAC3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1c(C2CC2)nc(Cl)cc1=O
InChIInChI=1S/C13H19ClN2O3S/c1-13(2,3)20(18,19)7-6-16-11(17)8-10(14)15-12(16)9-4-5-9/h8-9H,4-7H2,1-3H3
InChIKeySDJAJEMSXOTNRM-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.99
Rot. Bonds4

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

3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one (PubChem CID 106728656) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one
PubChem CID106728656
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1c(C2CC2)nc(Cl)cc1=O
InChIInChI=1S/C13H19ClN2O3S/c1-13(2,3)20(18,19)7-6-16-11(17)8-10(14)15-12(16)9-4-5-9/h8-9H,4-7H2,1-3H3
InChIKeySDJAJEMSXOTNRM-UHFFFAOYSA-N
XLogP1.99
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.99
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
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
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
6-Chloro-2-ethyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 113870575
6-Chloro-2-cyclopropyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 113870576

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one (CID 106728656) is 3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one is CC(C)(C)S(=O)(=O)CCn1c(C2CC2)nc(Cl)cc1=O.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one?
The InChIKey is SDJAJEMSXOTNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-13(2,3)20(18,19)7-6-16-11(17)8-10(14)15-12(16)9-4-5-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one?
3-(2-tert-butylsulfonylethyl)-6-chloro-2-cyclopropylpyrimidin-4-one has a molecular weight of 318.83 g/mol, XLogP of 1.99, 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-cyclopropylpyrimidin-4-one is sourced from PubChem (CID 106728656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).