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

C18H19N3O2S — CID 3550987

IUPAC1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1cc(C)nc(SC2CC(=O)N(c3ccc(C)c(C)c3)C2=O)n1
InChIInChI=1S/C18H19N3O2S/c1-10-5-6-14(7-11(10)2)21-16(22)9-15(17(21)23)24-18-19-12(3)8-13(4)20-18/h5-8,15H,9H2,1-4H3
InChIKeyPTRUFPMMXBYWDN-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.13
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 3550987) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID3550987
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1cc(C)nc(SC2CC(=O)N(c3ccc(C)c(C)c3)C2=O)n1
InChIInChI=1S/C18H19N3O2S/c1-10-5-6-14(7-11(10)2)21-16(22)9-15(17(21)23)24-18-19-12(3)8-13(4)20-18/h5-8,15H,9H2,1-4H3
InChIKeyPTRUFPMMXBYWDN-UHFFFAOYSA-N
XLogP3.13
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.13
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-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 3550987) is 1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is Cc1cc(C)nc(SC2CC(=O)N(c3ccc(C)c(C)c3)C2=O)n1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is PTRUFPMMXBYWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-10-5-6-14(7-11(10)2)21-16(22)9-15(17(21)23)24-18-19-12(3)8-13(4)20-18/h5-8,15H,9H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
1-(3,4-dimethylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 341.44 g/mol, XLogP of 3.13, 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-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 3550987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).