4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione

C21H13ClN4O5 — CID 2918594

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ncccn2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClN4O5/c22-14-6-2-13(3-7-14)18(27)16-17(12-4-8-15(9-5-12)26(30)31)25(20(29)19(16)28)21-23-10-1-11-24-21/h1-11,17,27H
InChIKeyJKFRCZTUKXWWGG-UHFFFAOYSA-N
MW436.81 g/mol
LogP3.66
Rot. Bonds4

About 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione (PubChem CID 2918594) has the molecular formula C21H13ClN4O5 and a molecular weight of 436.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
PubChem CID2918594
Molecular FormulaC21H13ClN4O5
Molecular Weight436.81 g/mol
Exact Mass436.06
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ncccn2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClN4O5/c22-14-6-2-13(3-7-14)18(27)16-17(12-4-8-15(9-5-12)26(30)31)25(20(29)19(16)28)21-23-10-1-11-24-21/h1-11,17,27H
InChIKeyJKFRCZTUKXWWGG-UHFFFAOYSA-N
XLogP3.66
TPSA126.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.81
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1323383
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 4673056
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2868977
(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1323331
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 3495187
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 23789723
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1116551
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122184
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 23799895
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453314
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1324992

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione (CID 2918594) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ncccn2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The InChIKey is JKFRCZTUKXWWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O5/c22-14-6-2-13(3-7-14)18(27)16-17(12-4-8-15(9-5-12)26(30)31)25(20(29)19(16)28)21-23-10-1-11-24-21/h1-11,17,27H.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione has a molecular weight of 436.81 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 2918594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).