2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid

C15H19N3O6S — CID 175982539

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid
SMILESCS(=O)(=O)c1ncc(CCCCC(C(=O)O)N2C(=O)CCC2=O)cn1
InChIInChI=1S/C15H19N3O6S/c1-25(23,24)15-16-8-10(9-17-15)4-2-3-5-11(14(21)22)18-12(19)6-7-13(18)20/h8-9,11H,2-7H2,1H3,(H,21,22)
InChIKeyIZACZTWNKZUSTH-UHFFFAOYSA-N
MW369.40 g/mol
LogP0.20
Rot. Bonds8

About 2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid (PubChem CID 175982539) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid
PubChem CID175982539
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid
SMILESCS(=O)(=O)c1ncc(CCCCC(C(=O)O)N2C(=O)CCC2=O)cn1
InChIInChI=1S/C15H19N3O6S/c1-25(23,24)15-16-8-10(9-17-15)4-2-3-5-11(14(21)22)18-12(19)6-7-13(18)20/h8-9,11H,2-7H2,1H3,(H,21,22)
InChIKeyIZACZTWNKZUSTH-UHFFFAOYSA-N
XLogP0.20
TPSA134.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid (CID 175982539) is 2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid is CS(=O)(=O)c1ncc(CCCCC(C(=O)O)N2C(=O)CCC2=O)cn1.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid?
The InChIKey is IZACZTWNKZUSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-25(23,24)15-16-8-10(9-17-15)4-2-3-5-11(14(21)22)18-12(19)6-7-13(18)20/h8-9,11H,2-7H2,1H3,(H,21,22).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid has a molecular weight of 369.40 g/mol, XLogP of 0.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid is sourced from PubChem (CID 175982539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).