3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione

C17H17N3O2S — CID 2889774

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1
InChIInChI=1S/C17H17N3O2S/c1-10-4-6-13(7-5-10)20-15(21)9-14(16(20)22)23-17-18-11(2)8-12(3)19-17/h4-8,14H,9H2,1-3H3
InChIKeyKRWMYBIIZOBSFL-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.83
Rot. Bonds3

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 2889774) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID2889774
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1
InChIInChI=1S/C17H17N3O2S/c1-10-4-6-13(7-5-10)20-15(21)9-14(16(20)22)23-17-18-11(2)8-12(3)19-17/h4-8,14H,9H2,1-3H3
InChIKeyKRWMYBIIZOBSFL-UHFFFAOYSA-N
XLogP2.83
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.83
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 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 2889774) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is KRWMYBIIZOBSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10-4-6-13(7-5-10)20-15(21)9-14(16(20)22)23-17-18-11(2)8-12(3)19-17/h4-8,14H,9H2,1-3H3.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 327.41 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2889774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).