5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one

C6H7IN2O3S — CID 66315342

IUPAC5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)Cc1ncc(I)c(=O)[nH]1
InChIInChI=1S/C6H7IN2O3S/c1-13(11,12)3-5-8-2-4(7)6(10)9-5/h2H,3H2,1H3,(H,8,9,10)
InChIKeyXUVBMUUOXQOMMA-UHFFFAOYSA-N
MW314.10 g/mol
LogP-0.08
Rot. Bonds2

About 5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one

5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one (PubChem CID 66315342) has the molecular formula C6H7IN2O3S and a molecular weight of 314.10 g/mol. Its IUPAC name is 5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one
PubChem CID66315342
Molecular FormulaC6H7IN2O3S
Molecular Weight314.10 g/mol
Exact Mass313.92
IUPAC Name5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)Cc1ncc(I)c(=O)[nH]1
InChIInChI=1S/C6H7IN2O3S/c1-13(11,12)3-5-8-2-4(7)6(10)9-5/h2H,3H2,1H3,(H,8,9,10)
InChIKeyXUVBMUUOXQOMMA-UHFFFAOYSA-N
XLogP-0.08
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one (CID 66315342) is 5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one is CS(=O)(=O)Cc1ncc(I)c(=O)[nH]1.
What is the InChIKey of 5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one?
The InChIKey is XUVBMUUOXQOMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O3S/c1-13(11,12)3-5-8-2-4(7)6(10)9-5/h2H,3H2,1H3,(H,8,9,10).
What are the key properties of 5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one?
5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one has a molecular weight of 314.10 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66315342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).