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

C23H27N5O4 — CID 98353882

IUPAC(4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)n1
InChIInChI=1S/C23H27N5O4/c1-15-18(14-25-16(2)26-15)21(29)19-20(17-4-6-24-7-5-17)28(23(31)22(19)30)9-3-8-27-10-12-32-13-11-27/h4-7,14,20,29H,3,8-13H2,1-2H3/b21-19+/t20-/m1/s1
InChIKeyKTFXULDRYYJNEC-YDJIHCHBSA-N
MW437.50 g/mol
LogP1.63
Rot. Bonds6

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

(4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 98353882) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID98353882
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name(4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)n1
InChIInChI=1S/C23H27N5O4/c1-15-18(14-25-16(2)26-15)21(29)19-20(17-4-6-24-7-5-17)28(23(31)22(19)30)9-3-8-27-10-12-32-13-11-27/h4-7,14,20,29H,3,8-13H2,1-2H3/b21-19+/t20-/m1/s1
InChIKeyKTFXULDRYYJNEC-YDJIHCHBSA-N
XLogP1.63
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.63
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,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 98354299
(5S)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7529629
4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3967591
5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5185743
(4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6054746
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6154050
(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082098
(4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98358970
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 40860195
4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 4041415
4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 5189952
4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3148768

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 98353882) is (4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)n1.
What is the InChIKey of (4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is KTFXULDRYYJNEC-YDJIHCHBSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-15-18(14-25-16(2)26-15)21(29)19-20(17-4-6-24-7-5-17)28(23(31)22(19)30)9-3-8-27-10-12-32-13-11-27/h4-7,14,20,29H,3,8-13H2,1-2H3/b21-19+/t20-/m1/s1.
What are the key properties of (4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 437.50 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98353882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).