5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one

C9H13IN2O3S — CID 106728593

IUPAC5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)S(=O)(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C9H13IN2O3S/c1-7(2)16(14,15)4-3-12-6-11-5-8(10)9(12)13/h5-7H,3-4H2,1-2H3
InChIKeyMBGPFNKWOWTMMQ-UHFFFAOYSA-N
MW356.19 g/mol
LogP0.67
Rot. Bonds4

About 5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one

5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (PubChem CID 106728593) has the molecular formula C9H13IN2O3S and a molecular weight of 356.19 g/mol. Its IUPAC name is 5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
PubChem CID106728593
Molecular FormulaC9H13IN2O3S
Molecular Weight356.19 g/mol
Exact Mass355.97
IUPAC Name5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)S(=O)(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C9H13IN2O3S/c1-7(2)16(14,15)4-3-12-6-11-5-8(10)9(12)13/h5-7H,3-4H2,1-2H3
InChIKeyMBGPFNKWOWTMMQ-UHFFFAOYSA-N
XLogP0.67
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 50.67
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-Iodo-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 66308843
5-Bromo-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 66309131
5-Bromo-3-[2-(ethanesulfonyl)ethyl]-3,4-dihydropyrimidin-4-one
CID 66309139
3-(3-Ethylsulfonylpropyl)-5-iodopyrimidin-4-one
CID 66309911
5-Iodo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
CID 66309943
5-Bromo-3-(3-ethylsulfonylpropyl)pyrimidin-4-one
CID 66310193
3-(2-Ethylsulfonylethyl)-5-iodopyrimidin-4-one
CID 66310338
3-(3-Ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66339820
5-Iodo-6-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 66340428
3-(2-Ethylsulfonylethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66340434
3-(2-Ethylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340694

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (CID 106728593) is 5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one is CC(C)S(=O)(=O)CCn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The InChIKey is MBGPFNKWOWTMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O3S/c1-7(2)16(14,15)4-3-12-6-11-5-8(10)9(12)13/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one has a molecular weight of 356.19 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 106728593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).