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

C17H17N3O3S — CID 3952446

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1
InChIInChI=1S/C17H17N3O3S/c1-10-7-11(2)19-17(18-10)24-14-9-15(21)20(16(14)22)12-5-4-6-13(8-12)23-3/h4-8,14H,9H2,1-3H3
InChIKeyWSOSTJQCGSONLP-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.53
Rot. Bonds4

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

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 3952446) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID3952446
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1
InChIInChI=1S/C17H17N3O3S/c1-10-7-11(2)19-17(18-10)24-14-9-15(21)20(16(14)22)12-5-4-6-13(8-12)23-3/h4-8,14H,9H2,1-3H3
InChIKeyWSOSTJQCGSONLP-UHFFFAOYSA-N
XLogP2.53
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (CID 3952446) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is COc1cccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is WSOSTJQCGSONLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-7-11(2)19-17(18-10)24-14-9-15(21)20(16(14)22)12-5-4-6-13(8-12)23-3/h4-8,14H,9H2,1-3H3.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 343.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3952446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).