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

C25H22ClN3O3 — CID 23789723

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

(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione (PubChem CID 23789723) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 23789723
• Molecular Formula: C25H22ClN3O3
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.13
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ncccn2)cc1
• InChI: InChI=1S/C25H22ClN3O3/c1-25(2,3)17-9-5-15(6-10-17)20-19(21(30)16-7-11-18(26)12-8-16)22(31)23(32)29(20)24-27-13-4-14-28-24/h4-14,20,30H,1-3H3/b21-19-
• InChIKey: QAVOZUDUVBCZJD-VZCXRCSSSA-N
• XLogP: 5.05
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione (CID 23789723) is (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ncccn2)cc1.

What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?

The InChIKey is QAVOZUDUVBCZJD-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-25(2,3)17-9-5-15(6-10-17)20-19(21(30)16-7-11-18(26)12-8-16)22(31)23(32)29(20)24-27-13-4-14-28-24/h4-14,20,30H,1-3H3/b21-19-.

What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?

(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione has a molecular weight of 447.92 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 23789723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).