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

C21H13FN4O5 — CID 1323383

IUPAC(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ncccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C21H13FN4O5/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/t17-/m1/s1
InChIKeyONXBMEUONNWTBW-QGZVFWFLSA-N
MW420.36 g/mol
LogP3.15
Rot. Bonds4

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

(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione (PubChem CID 1323383) has the molecular formula C21H13FN4O5 and a molecular weight of 420.36 g/mol. Its IUPAC name is (5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
PubChem CID1323383
Molecular FormulaC21H13FN4O5
Molecular Weight420.36 g/mol
Exact Mass420.09
IUPAC Name(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ncccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C21H13FN4O5/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/t17-/m1/s1
InChIKeyONXBMEUONNWTBW-QGZVFWFLSA-N
XLogP3.15
TPSA126.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.15
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

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 2918594
5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2890186
(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1323331
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638104
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 110277012
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
(5R)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1236754
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1324992
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41039674
(5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41038839
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634095

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione (CID 1323383) is (5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ncccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of (5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ONXBMEUONNWTBW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H13FN4O5/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/t17-/m1/s1.
What are the key properties of (5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione has a molecular weight of 420.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1323383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).