3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione

C15H12N4O4S — CID 2926831

IUPAC3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1ccnc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)n1
InChIInChI=1S/C15H12N4O4S/c1-9-6-7-16-15(17-9)24-12-8-13(20)18(14(12)21)10-2-4-11(5-3-10)19(22)23/h2-7,12H,8H2,1H3
InChIKeySYMWGEWQLVETFV-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.12
Rot. Bonds4

About 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione

3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 2926831) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID2926831
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1ccnc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)n1
InChIInChI=1S/C15H12N4O4S/c1-9-6-7-16-15(17-9)24-12-8-13(20)18(14(12)21)10-2-4-11(5-3-10)19(22)23/h2-7,12H,8H2,1H3
InChIKeySYMWGEWQLVETFV-UHFFFAOYSA-N
XLogP2.12
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 2926831) is 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione is Cc1ccnc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)n1.
What is the InChIKey of 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is SYMWGEWQLVETFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-9-6-7-16-15(17-9)24-12-8-13(20)18(14(12)21)10-2-4-11(5-3-10)19(22)23/h2-7,12H,8H2,1H3.
What are the key properties of 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 344.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2926831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).