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

C18H18ClN3O4S — CID 2951088

IUPAC1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCCc1c(O)nc(SC2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)[nH]c1=O
InChIInChI=1S/C18H18ClN3O4S/c1-3-4-11-15(24)20-18(21-16(11)25)27-13-8-14(23)22(17(13)26)10-6-5-9(2)12(19)7-10/h5-7,13H,3-4,8H2,1-2H3,(H2,20,21,24,25)
InChIKeyRJFHYABRPJLWNP-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.81
Rot. Bonds5

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

1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 2951088) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID2951088
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCCCc1c(O)nc(SC2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)[nH]c1=O
InChIInChI=1S/C18H18ClN3O4S/c1-3-4-11-15(24)20-18(21-16(11)25)27-13-8-14(23)22(17(13)26)10-6-5-9(2)12(19)7-10/h5-7,13H,3-4,8H2,1-2H3,(H2,20,21,24,25)
InChIKeyRJFHYABRPJLWNP-UHFFFAOYSA-N
XLogP2.81
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.81
H-Bond Donors ≤ 52
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 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione (CID 2951088) is 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione is CCCc1c(O)nc(SC2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)[nH]c1=O.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is RJFHYABRPJLWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-3-4-11-15(24)20-18(21-16(11)25)27-13-8-14(23)22(17(13)26)10-6-5-9(2)12(19)7-10/h5-7,13H,3-4,8H2,1-2H3,(H2,20,21,24,25).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 407.88 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2951088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).