5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione

C26H25N3O4 — CID 2917995

IUPAC5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ncccn3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H25N3O4/c1-26(2,3)18-10-6-16(7-11-18)21-20(22(30)17-8-12-19(33-4)13-9-17)23(31)24(32)29(21)25-27-14-5-15-28-25/h5-15,21,30H,1-4H3
InChIKeyHPXXMMKYTUGICK-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.41
Rot. Bonds4

About 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione

5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione (PubChem CID 2917995) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
PubChem CID2917995
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ncccn3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H25N3O4/c1-26(2,3)18-10-6-16(7-11-18)21-20(22(30)17-8-12-19(33-4)13-9-17)23(31)24(32)29(21)25-27-14-5-15-28-25/h5-15,21,30H,1-4H3
InChIKeyHPXXMMKYTUGICK-UHFFFAOYSA-N
XLogP4.41
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 23789723
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665343
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 98348603
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720473
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4262543
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 11918434
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670675
(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98189350
(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98320403
(5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94483023
(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665320
(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670711

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione (CID 2917995) is 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3ncccn3)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The InChIKey is HPXXMMKYTUGICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-26(2,3)18-10-6-16(7-11-18)21-20(22(30)17-8-12-19(33-4)13-9-17)23(31)24(32)29(21)25-27-14-5-15-28-25/h5-15,21,30H,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 2917995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).