5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one

C₉H₁₃IN₂O₃S — CID 66341823

About 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one

5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one (PubChem CID 66341823) has the molecular formula C₉H₁₃IN₂O₃S and a molecular weight of 356.19 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one
• PubChem CID: 66341823
• Molecular Formula: C₉H₁₃IN₂O₃S
• Molecular Weight: 356.19 g/mol
• Exact Mass: 355.97
• IUPAC Name: 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one
• SMILES: Cc1ncc(I)c(=O)n1CCCS(C)(=O)=O
• InChI: InChI=1S/C9H13IN2O3S/c1-7-11-6-8(10)9(13)12(7)4-3-5-16(2,14)15/h6H,3-5H2,1-2H3
• InChIKey: LPCWLUYGSRHMRT-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 69.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.19
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one?

The IUPAC name of 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one (CID 66341823) is 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one.

What is the SMILES notation for 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one?

The canonical SMILES for 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one is Cc1ncc(I)c(=O)n1CCCS(C)(=O)=O.

What is the InChIKey of 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one?

The InChIKey is LPCWLUYGSRHMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O3S/c1-7-11-6-8(10)9(13)12(7)4-3-5-16(2,14)15/h6H,3-5H2,1-2H3.

What are the key properties of 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one?

5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one has a molecular weight of 356.19 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one is sourced from PubChem (CID 66341823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66341823 — identifiers, structure, computed properties (public domain)

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