3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one

C11H17IN2O3S — CID 106728601

IUPAC3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H17IN2O3S/c1-8-13-7-9(12)10(15)14(8)5-6-18(16,17)11(2,3)4/h7H,5-6H2,1-4H3
InChIKeyJAXGSIJLQIXLGF-UHFFFAOYSA-N
MW384.24 g/mol
LogP1.37
Rot. Bonds3

About 3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one

3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 106728601) has the molecular formula C11H17IN2O3S and a molecular weight of 384.24 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID106728601
Molecular FormulaC11H17IN2O3S
Molecular Weight384.24 g/mol
Exact Mass384.00
IUPAC Name3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H17IN2O3S/c1-8-13-7-9(12)10(15)14(8)5-6-18(16,17)11(2,3)4/h7H,5-6H2,1-4H3
InChIKeyJAXGSIJLQIXLGF-UHFFFAOYSA-N
XLogP1.37
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 66308221
5-Bromo-3-(2-ethylsulfonylethyl)-2-methylpyrimidin-4-one
CID 66308386
5-Iodo-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 66308843
3-(3-Ethylsulfonylpropyl)-5-iodopyrimidin-4-one
CID 66309911
3-(2-Ethylsulfonylethyl)-5-iodopyrimidin-4-one
CID 66310338
3-(3-Ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66339820
3-(2-Ethylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340694
5-Iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 66341823
5-Iodo-2-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
CID 66341848
5-Iodo-2-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 66342701
3-(2-Tert-butylsulfonylethyl)pyrimidin-4-one
CID 103734624
5-Bromo-2-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728590

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one (CID 106728601) is 3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is JAXGSIJLQIXLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O3S/c1-8-13-7-9(12)10(15)14(8)5-6-18(16,17)11(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one?
3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 384.24 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 106728601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).