3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

C26H19N3O5S — CID 4241705

IUPAC3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nc(O)c(-c3ccccc3)c(=O)[nH]2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H19N3O5S/c30-21-15-20(35-26-27-23(31)22(24(32)28-26)16-7-3-1-4-8-16)25(33)29(21)17-11-13-19(14-12-17)34-18-9-5-2-6-10-18/h1-14,20H,15H2,(H2,27,28,31,32)
InChIKeyOTQZRGYHCWRSJB-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.36
Rot. Bonds6

About 3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 4241705) has the molecular formula C26H19N3O5S and a molecular weight of 485.52 g/mol. Its IUPAC name is 3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
PubChem CID4241705
Molecular FormulaC26H19N3O5S
Molecular Weight485.52 g/mol
Exact Mass485.10
IUPAC Name3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nc(O)c(-c3ccccc3)c(=O)[nH]2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H19N3O5S/c30-21-15-20(35-26-27-23(31)22(24(32)28-26)16-7-3-1-4-8-16)25(33)29(21)17-11-13-19(14-12-17)34-18-9-5-2-6-10-18/h1-14,20H,15H2,(H2,27,28,31,32)
InChIKeyOTQZRGYHCWRSJB-UHFFFAOYSA-N
XLogP4.36
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (CID 4241705) is 3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is O=C1CC(Sc2nc(O)c(-c3ccccc3)c(=O)[nH]2)C(=O)N1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is OTQZRGYHCWRSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5S/c30-21-15-20(35-26-27-23(31)22(24(32)28-26)16-7-3-1-4-8-16)25(33)29(21)17-11-13-19(14-12-17)34-18-9-5-2-6-10-18/h1-14,20H,15H2,(H2,27,28,31,32).
What are the key properties of 3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 485.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4241705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).