3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one

C10H15IN2O3S — CID 66339820

IUPAC3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCCS(=O)(=O)CCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C10H15IN2O3S/c1-3-17(15,16)6-4-5-13-8(2)12-7-9(11)10(13)14/h7H,3-6H2,1-2H3
InChIKeyIFBJLWAJCBFKJZ-UHFFFAOYSA-N
MW370.21 g/mol
LogP0.98
Rot. Bonds5

About 3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one

3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66339820) has the molecular formula C10H15IN2O3S and a molecular weight of 370.21 g/mol. Its IUPAC name is 3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID66339820
Molecular FormulaC10H15IN2O3S
Molecular Weight370.21 g/mol
Exact Mass369.98
IUPAC Name3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCCS(=O)(=O)CCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C10H15IN2O3S/c1-3-17(15,16)6-4-5-13-8(2)12-7-9(11)10(13)14/h7H,3-6H2,1-2H3
InChIKeyIFBJLWAJCBFKJZ-UHFFFAOYSA-N
XLogP0.98
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 50.98
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 3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one (CID 66339820) is 3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one is CCS(=O)(=O)CCCn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is IFBJLWAJCBFKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O3S/c1-3-17(15,16)6-4-5-13-8(2)12-7-9(11)10(13)14/h7H,3-6H2,1-2H3.
What are the key properties of 3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one?
3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 370.21 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66339820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).