(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone

C12H16N2O3S — CID 102923191

IUPAC(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone
SMILESCS(=O)(=O)C1CCCC(C(=O)c2cncnc2)C1
InChIInChI=1S/C12H16N2O3S/c1-18(16,17)11-4-2-3-9(5-11)12(15)10-6-13-8-14-7-10/h6-9,11H,2-5H2,1H3
InChIKeyDEXIOAOCZQMYFS-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.26
Rot. Bonds3

About (3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone

(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone (PubChem CID 102923191) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is (3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone
PubChem CID102923191
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone
SMILESCS(=O)(=O)C1CCCC(C(=O)c2cncnc2)C1
InChIInChI=1S/C12H16N2O3S/c1-18(16,17)11-4-2-3-9(5-11)12(15)10-6-13-8-14-7-10/h6-9,11H,2-5H2,1H3
InChIKeyDEXIOAOCZQMYFS-UHFFFAOYSA-N
XLogP1.26
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone?
The IUPAC name of (3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone (CID 102923191) is (3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone.
What is the SMILES notation for (3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone?
The canonical SMILES for (3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone is CS(=O)(=O)C1CCCC(C(=O)c2cncnc2)C1.
What is the InChIKey of (3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone?
The InChIKey is DEXIOAOCZQMYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-18(16,17)11-4-2-3-9(5-11)12(15)10-6-13-8-14-7-10/h6-9,11H,2-5H2,1H3.
What are the key properties of (3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone?
(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone has a molecular weight of 268.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone is sourced from PubChem (CID 102923191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).