1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione

C16H15N3O2S — CID 2932026

IUPAC1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1C
InChIInChI=1S/C16H15N3O2S/c1-10-4-5-12(8-11(10)2)19-14(20)9-13(15(19)21)22-16-17-6-3-7-18-16/h3-8,13H,9H2,1-2H3
InChIKeyUIYJICROOQGZQK-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.52
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione

1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 2932026) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione
PubChem CID2932026
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1C
InChIInChI=1S/C16H15N3O2S/c1-10-4-5-12(8-11(10)2)19-14(20)9-13(15(19)21)22-16-17-6-3-7-18-16/h3-8,13H,9H2,1-2H3
InChIKeyUIYJICROOQGZQK-UHFFFAOYSA-N
XLogP2.52
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.52
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-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione (CID 2932026) is 1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is UIYJICROOQGZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-4-5-12(8-11(10)2)19-14(20)9-13(15(19)21)22-16-17-6-3-7-18-16/h3-8,13H,9H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione?
1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 313.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2932026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).