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

C19H21N3O6S — CID 666211

IUPAC1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCCc1c(O)nc(SC2CC(=O)N(c3cc(OC)ccc3OC)C2=O)[nH]c1=O
InChIInChI=1S/C19H21N3O6S/c1-4-5-11-16(24)20-19(21-17(11)25)29-14-9-15(23)22(18(14)26)12-8-10(27-2)6-7-13(12)28-3/h6-8,14H,4-5,9H2,1-3H3,(H2,20,21,24,25)
InChIKeyIHOBPUJYFPFKOX-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.87
Rot. Bonds7

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

1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 666211) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID666211
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCCc1c(O)nc(SC2CC(=O)N(c3cc(OC)ccc3OC)C2=O)[nH]c1=O
InChIInChI=1S/C19H21N3O6S/c1-4-5-11-16(24)20-19(21-17(11)25)29-14-9-15(23)22(18(14)26)12-8-10(27-2)6-7-13(12)28-3/h6-8,14H,4-5,9H2,1-3H3,(H2,20,21,24,25)
InChIKeyIHOBPUJYFPFKOX-UHFFFAOYSA-N
XLogP1.87
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione (CID 666211) is 1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione is CCCc1c(O)nc(SC2CC(=O)N(c3cc(OC)ccc3OC)C2=O)[nH]c1=O.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is IHOBPUJYFPFKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-4-5-11-16(24)20-19(21-17(11)25)29-14-9-15(23)22(18(14)26)12-8-10(27-2)6-7-13(12)28-3/h6-8,14H,4-5,9H2,1-3H3,(H2,20,21,24,25).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 419.46 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 666211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).