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

C11H14ClIN2O3S — CID 114583800

IUPAC6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
SMILESCS(=O)(=O)C1CCCC(n2cnc(Cl)c(I)c2=O)C1
InChIInChI=1S/C11H14ClIN2O3S/c1-19(17,18)8-4-2-3-7(5-8)15-6-14-10(12)9(13)11(15)16/h6-8H,2-5H2,1H3
InChIKeyRNNLQNBRXKZTKZ-UHFFFAOYSA-N
MW416.67 g/mol
LogP2.03
Rot. Bonds2

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

6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one (PubChem CID 114583800) has the molecular formula C11H14ClIN2O3S and a molecular weight of 416.67 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
PubChem CID114583800
Molecular FormulaC11H14ClIN2O3S
Molecular Weight416.67 g/mol
Exact Mass415.95
IUPAC Name6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
SMILESCS(=O)(=O)C1CCCC(n2cnc(Cl)c(I)c2=O)C1
InChIInChI=1S/C11H14ClIN2O3S/c1-19(17,18)8-4-2-3-7(5-8)15-6-14-10(12)9(13)11(15)16/h6-8H,2-5H2,1H3
InChIKeyRNNLQNBRXKZTKZ-UHFFFAOYSA-N
XLogP2.03
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.67
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one (CID 114583800) is 6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one is CS(=O)(=O)C1CCCC(n2cnc(Cl)c(I)c2=O)C1.
What is the InChIKey of 6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
The InChIKey is RNNLQNBRXKZTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClIN2O3S/c1-19(17,18)8-4-2-3-7(5-8)15-6-14-10(12)9(13)11(15)16/h6-8H,2-5H2,1H3.
What are the key properties of 6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one has a molecular weight of 416.67 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one is sourced from PubChem (CID 114583800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).