1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

C16H14ClN3O2S — CID 2904993

IUPAC1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1cc(C)nc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1
InChIInChI=1S/C16H14ClN3O2S/c1-9-7-10(2)19-16(18-9)23-13-8-14(21)20(15(13)22)12-5-3-11(17)4-6-12/h3-7,13H,8H2,1-2H3
InChIKeyZQOLQNVUUBXEDX-UHFFFAOYSA-N
MW347.83 g/mol
LogP3.17
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2904993) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID2904993
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1cc(C)nc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1
InChIInChI=1S/C16H14ClN3O2S/c1-9-7-10(2)19-16(18-9)23-13-8-14(21)20(15(13)22)12-5-3-11(17)4-6-12/h3-7,13H,8H2,1-2H3
InChIKeyZQOLQNVUUBXEDX-UHFFFAOYSA-N
XLogP3.17
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 53.17
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-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 2904993) is 1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is Cc1cc(C)nc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is ZQOLQNVUUBXEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-9-7-10(2)19-16(18-9)23-13-8-14(21)20(15(13)22)12-5-3-11(17)4-6-12/h3-7,13H,8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 347.83 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2904993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).