(4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C22H25N5O4 — CID 98354299

IUPAC(4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c(C)n1
InChIInChI=1S/C22H25N5O4/c1-14-16(13-24-15(2)25-14)20(28)18-19(17-5-3-4-6-23-17)27(22(30)21(18)29)8-7-26-9-11-31-12-10-26/h3-6,13,19,28H,7-12H2,1-2H3/b20-18+/t19-/m1/s1
InChIKeyRBYSAQXZORBJSI-LFVOPCPISA-N
MW423.47 g/mol
LogP1.24
Rot. Bonds5

About (4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 98354299) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID98354299
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c(C)n1
InChIInChI=1S/C22H25N5O4/c1-14-16(13-24-15(2)25-14)20(28)18-19(17-5-3-4-6-23-17)27(22(30)21(18)29)8-7-26-9-11-31-12-10-26/h3-6,13,19,28H,7-12H2,1-2H3/b20-18+/t19-/m1/s1
InChIKeyRBYSAQXZORBJSI-LFVOPCPISA-N
XLogP1.24
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98353882
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 40846513
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 18828499
(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 98189545
(4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 98358832
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 98189537
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 6078313
(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277434
(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98318815
(4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98378294
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 6199481
4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3753582

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 98354299) is (4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c(C)n1.
What is the InChIKey of (4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is RBYSAQXZORBJSI-LFVOPCPISA-N. The full InChI is InChI=1S/C22H25N5O4/c1-14-16(13-24-15(2)25-14)20(28)18-19(17-5-3-4-6-23-17)27(22(30)21(18)29)8-7-26-9-11-31-12-10-26/h3-6,13,19,28H,7-12H2,1-2H3/b20-18+/t19-/m1/s1.
What are the key properties of (4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 423.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98354299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).