5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione

C22H16ClN3O3 — CID 3495187

IUPAC5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3ncccn3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClN3O3/c1-13-3-5-15(6-4-13)19(27)17-18(14-7-9-16(23)10-8-14)26(21(29)20(17)28)22-24-11-2-12-25-22/h2-12,18,27H,1H3
InChIKeyXYJOVOZJOOEQAC-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.06
Rot. Bonds3

About 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione

5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione (PubChem CID 3495187) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
PubChem CID3495187
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3ncccn3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClN3O3/c1-13-3-5-15(6-4-13)19(27)17-18(14-7-9-16(23)10-8-14)26(21(29)20(17)28)22-24-11-2-12-25-22/h2-12,18,27H,1H3
InChIKeyXYJOVOZJOOEQAC-UHFFFAOYSA-N
XLogP4.06
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 4673056
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 23789723
(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1323331
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 2918594
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 11842037
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345720
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106616
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6618032
5-(4-chlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3805444
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3523322
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1324992
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40929434

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione (CID 3495187) is 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3ncccn3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The InChIKey is XYJOVOZJOOEQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c1-13-3-5-15(6-4-13)19(27)17-18(14-7-9-16(23)10-8-14)26(21(29)20(17)28)22-24-11-2-12-25-22/h2-12,18,27H,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione has a molecular weight of 405.84 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3495187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).