5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one

C11H14Cl2N2O3S — CID 114582945

IUPAC5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
SMILESCS(=O)(=O)C1CCCC(n2cnc(Cl)c(Cl)c2=O)C1
InChIInChI=1S/C11H14Cl2N2O3S/c1-19(17,18)8-4-2-3-7(5-8)15-6-14-10(13)9(12)11(15)16/h6-8H,2-5H2,1H3
InChIKeyUBXSZFQXWWINBL-UHFFFAOYSA-N
MW325.22 g/mol
LogP2.08
Rot. Bonds2

About 5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one

5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one (PubChem CID 114582945) has the molecular formula C11H14Cl2N2O3S and a molecular weight of 325.22 g/mol. Its IUPAC name is 5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
PubChem CID114582945
Molecular FormulaC11H14Cl2N2O3S
Molecular Weight325.22 g/mol
Exact Mass324.01
IUPAC Name5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
SMILESCS(=O)(=O)C1CCCC(n2cnc(Cl)c(Cl)c2=O)C1
InChIInChI=1S/C11H14Cl2N2O3S/c1-19(17,18)8-4-2-3-7(5-8)15-6-14-10(13)9(12)11(15)16/h6-8H,2-5H2,1H3
InChIKeyUBXSZFQXWWINBL-UHFFFAOYSA-N
XLogP2.08
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one (CID 114582945) is 5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one is CS(=O)(=O)C1CCCC(n2cnc(Cl)c(Cl)c2=O)C1.
What is the InChIKey of 5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
The InChIKey is UBXSZFQXWWINBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O3S/c1-19(17,18)8-4-2-3-7(5-8)15-6-14-10(13)9(12)11(15)16/h6-8H,2-5H2,1H3.
What are the key properties of 5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one has a molecular weight of 325.22 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one is sourced from PubChem (CID 114582945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).