(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

C23H28N4O5 — CID 98357345

IUPAC(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C23H28N4O5/c1-13-16(12-24-14(2)25-13)21(28)19-20(15-7-8-17(31-5)18(11-15)32-6)27(10-9-26(3)4)23(30)22(19)29/h7-8,11-12,20,28H,9-10H2,1-6H3/b21-19+/t20-/m0/s1
InChIKeyHBZIAYRICOFCSG-NHFXJNLRSA-N
MW440.50 g/mol
LogP2.09
Rot. Bonds7

About (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 98357345) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID98357345
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C23H28N4O5/c1-13-16(12-24-14(2)25-13)21(28)19-20(15-7-8-17(31-5)18(11-15)32-6)27(10-9-26(3)4)23(30)22(19)29/h7-8,11-12,20,28H,9-10H2,1-6H3/b21-19+/t20-/m0/s1
InChIKeyHBZIAYRICOFCSG-NHFXJNLRSA-N
XLogP2.09
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.09
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

5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447949
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614877
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 98359286
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926002
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5389347
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447915
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108693567
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580260
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6177203
(4E)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108580266
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5438672

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 98357345) is (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is COc1ccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1OC.
What is the InChIKey of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is HBZIAYRICOFCSG-NHFXJNLRSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-13-16(12-24-14(2)25-13)21(28)19-20(15-7-8-17(31-5)18(11-15)32-6)27(10-9-26(3)4)23(30)22(19)29/h7-8,11-12,20,28H,9-10H2,1-6H3/b21-19+/t20-/m0/s1.
What are the key properties of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 440.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98357345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).