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

C9H12Cl2N2O3S — CID 106728646

IUPAC5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)S(=O)(=O)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O3S/c1-6(2)17(15,16)4-3-13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyXPWKSYPXJDSDPH-UHFFFAOYSA-N
MW299.18 g/mol
LogP1.37
Rot. Bonds4

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

5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (PubChem CID 106728646) has the molecular formula C9H12Cl2N2O3S and a molecular weight of 299.18 g/mol. Its IUPAC name is 5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
PubChem CID106728646
Molecular FormulaC9H12Cl2N2O3S
Molecular Weight299.18 g/mol
Exact Mass297.99
IUPAC Name5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)S(=O)(=O)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O3S/c1-6(2)17(15,16)4-3-13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyXPWKSYPXJDSDPH-UHFFFAOYSA-N
XLogP1.37
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 51.37
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-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-Amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728643
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
5-Bromo-6-chloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728650
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
5-Bromo-3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
CID 113870573

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (CID 106728646) is 5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one is CC(C)S(=O)(=O)CCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The InChIKey is XPWKSYPXJDSDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O3S/c1-6(2)17(15,16)4-3-13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
5,6-dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one has a molecular weight of 299.18 g/mol, XLogP of 1.37, 4 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-propan-2-ylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 106728646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).