3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione

C15H13N3O4S — CID 2953017

IUPAC3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESCc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)[nH]c1=O
InChIInChI=1S/C15H13N3O4S/c1-8-12(20)16-15(17-13(8)21)23-10-7-11(19)18(14(10)22)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H2,16,17,20,21)
InChIKeyKSPMEJFCYIUDDF-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.21
Rot. Bonds3

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

3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 2953017) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
PubChem CID2953017
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESCc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)[nH]c1=O
InChIInChI=1S/C15H13N3O4S/c1-8-12(20)16-15(17-13(8)21)23-10-7-11(19)18(14(10)22)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H2,16,17,20,21)
InChIKeyKSPMEJFCYIUDDF-UHFFFAOYSA-N
XLogP1.21
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione (CID 2953017) is 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione is Cc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)[nH]c1=O.
What is the InChIKey of 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is KSPMEJFCYIUDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-8-12(20)16-15(17-13(8)21)23-10-7-11(19)18(14(10)22)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H2,16,17,20,21).
What are the key properties of 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 331.35 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 2953017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).