(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C25H32N4O4 — CID 98359286

IUPAC(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)c(C)n1
InChIInChI=1S/C25H32N4O4/c1-15(2)33-19-10-8-18(9-11-19)22-21(23(30)20-14-26-17(4)27-16(20)3)24(31)25(32)29(22)13-7-12-28(5)6/h8-11,14-15,22,30H,7,12-13H2,1-6H3/b23-21+/t22-/m1/s1
InChIKeyFSTKFOHUWYYSAR-HOGKFDNTSA-N
MW452.56 g/mol
LogP3.25
Rot. Bonds8

About (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98359286) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID98359286
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)c(C)n1
InChIInChI=1S/C25H32N4O4/c1-15(2)33-19-10-8-18(9-11-19)22-21(23(30)20-14-26-17(4)27-16(20)3)24(31)25(32)29(22)13-7-12-28(5)6/h8-11,14-15,22,30H,7,12-13H2,1-6H3/b23-21+/t22-/m1/s1
InChIKeyFSTKFOHUWYYSAR-HOGKFDNTSA-N
XLogP3.25
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.25
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'}

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Related Compounds

(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 40959219
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 29111695
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 42649635
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 3751758
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98357345
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323972
(5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 29021394
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28747546
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7394420
1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3850497
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 2951299
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6135826

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 98359286) is (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)c(C)n1.
What is the InChIKey of (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is FSTKFOHUWYYSAR-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-15(2)33-19-10-8-18(9-11-19)22-21(23(30)20-14-26-17(4)27-16(20)3)24(31)25(32)29(22)13-7-12-28(5)6/h8-11,14-15,22,30H,7,12-13H2,1-6H3/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.56 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98359286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).