1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione

C14H11N3O2S — CID 2927756

IUPAC1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ncccn2)C(=O)N1c1ccccc1
InChIInChI=1S/C14H11N3O2S/c18-12-9-11(20-14-15-7-4-8-16-14)13(19)17(12)10-5-2-1-3-6-10/h1-8,11H,9H2
InChIKeyKJGDLMJJLCFJML-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.90
Rot. Bonds3

About 1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione

1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 2927756) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione
PubChem CID2927756
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ncccn2)C(=O)N1c1ccccc1
InChIInChI=1S/C14H11N3O2S/c18-12-9-11(20-14-15-7-4-8-16-14)13(19)17(12)10-5-2-1-3-6-10/h1-8,11H,9H2
InChIKeyKJGDLMJJLCFJML-UHFFFAOYSA-N
XLogP1.90
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione (CID 2927756) is 1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione is O=C1CC(Sc2ncccn2)C(=O)N1c1ccccc1.
What is the InChIKey of 1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is KJGDLMJJLCFJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-12-9-11(20-14-15-7-4-8-16-14)13(19)17(12)10-5-2-1-3-6-10/h1-8,11H,9H2.
What are the key properties of 1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione?
1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 285.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2927756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).