5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one

C11H14BrClN2O3S — CID 114583373

IUPAC5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
SMILESCS(=O)(=O)C1CCCC(n2cnc(Cl)c(Br)c2=O)C1
InChIInChI=1S/C11H14BrClN2O3S/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
InChIKeyBJPXFXJSGMHFJQ-UHFFFAOYSA-N
MW369.67 g/mol
LogP2.19
Rot. Bonds2

About 5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one

5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one (PubChem CID 114583373) has the molecular formula C11H14BrClN2O3S and a molecular weight of 369.67 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
PubChem CID114583373
Molecular FormulaC11H14BrClN2O3S
Molecular Weight369.67 g/mol
Exact Mass367.96
IUPAC Name5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
SMILESCS(=O)(=O)C1CCCC(n2cnc(Cl)c(Br)c2=O)C1
InChIInChI=1S/C11H14BrClN2O3S/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
InChIKeyBJPXFXJSGMHFJQ-UHFFFAOYSA-N
XLogP2.19
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.67
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one (CID 114583373) is 5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one is CS(=O)(=O)C1CCCC(n2cnc(Cl)c(Br)c2=O)C1.
What is the InChIKey of 5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
The InChIKey is BJPXFXJSGMHFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O3S/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-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one has a molecular weight of 369.67 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one is sourced from PubChem (CID 114583373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).