6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one

C12H19ClN2O3S — CID 106728657

IUPAC6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)C
InChIInChI=1S/C12H19ClN2O3S/c1-8(2)12-14-10(13)7-11(16)15(12)5-6-19(17,18)9(3)4/h7-9H,5-6H2,1-4H3
InChIKeyXEHNDQLTGMIKEK-UHFFFAOYSA-N
MW306.82 g/mol
LogP1.84
Rot. Bonds5

About 6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one

6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (PubChem CID 106728657) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.82 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
PubChem CID106728657
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.82 g/mol
Exact Mass306.08
IUPAC Name6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)C
InChIInChI=1S/C12H19ClN2O3S/c1-8(2)12-14-10(13)7-11(16)15(12)5-6-19(17,18)9(3)4/h7-9H,5-6H2,1-4H3
InChIKeyXEHNDQLTGMIKEK-UHFFFAOYSA-N
XLogP1.84
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 51.84
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
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 6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (CID 106728657) is 6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CCS(=O)(=O)C(C)C.
What is the InChIKey of 6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The InChIKey is XEHNDQLTGMIKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-8(2)12-14-10(13)7-11(16)15(12)5-6-19(17,18)9(3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one has a molecular weight of 306.82 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 106728657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).