methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

C18H18N4O4 — CID 6490236

IUPACmethyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cccnc3)c2C)C1=O
InChIInChI=1S/C18H18N4O4/c1-11-7-13(12(2)22(11)14-5-4-6-19-9-14)8-15-17(24)21(18(25)20-15)10-16(23)26-3/h4-9H,10H2,1-3H3,(H,20,25)/b15-8+
InChIKeyAGQDZULBVZYIAN-OVCLIPMQSA-N
MW354.37 g/mol
LogP1.55
Rot. Bonds4

About methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 6490236) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID6490236
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namemethyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cccnc3)c2C)C1=O
InChIInChI=1S/C18H18N4O4/c1-11-7-13(12(2)22(11)14-5-4-6-19-9-14)8-15-17(24)21(18(25)20-15)10-16(23)26-3/h4-9H,10H2,1-3H3,(H,20,25)/b15-8+
InChIKeyAGQDZULBVZYIAN-OVCLIPMQSA-N
XLogP1.55
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2190468
methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3977355
methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6053581
methyl 2-[(4E)-4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6045873
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 714802
tert-butyl 2-[(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490579
tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 17046966
methyl 2-[4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 78414890
2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126214615
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245593
2-[5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2916945
methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126245469

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (CID 6490236) is methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cccnc3)c2C)C1=O.
What is the InChIKey of methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is AGQDZULBVZYIAN-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-11-7-13(12(2)22(11)14-5-4-6-19-9-14)8-15-17(24)21(18(25)20-15)10-16(23)26-3/h4-9H,10H2,1-3H3,(H,20,25)/b15-8+.
What are the key properties of methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 354.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 6490236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).