methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

C20H18N4O4 — CID 3977355

IUPACmethyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(=Cc2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O
InChIInChI=1S/C20H18N4O4/c1-12-8-15(13(2)24(12)16-6-4-14(10-21)5-7-16)9-17-19(26)23(20(27)22-17)11-18(25)28-3/h4-9H,11H2,1-3H3,(H,22,27)
InChIKeySWEBWDZYOCBVEH-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.03
Rot. Bonds4

About methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 3977355) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID3977355
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namemethyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(=Cc2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O
InChIInChI=1S/C20H18N4O4/c1-12-8-15(13(2)24(12)16-6-4-14(10-21)5-7-16)9-17-19(26)23(20(27)22-17)11-18(25)28-3/h4-9H,11H2,1-3H3,(H,22,27)
InChIKeySWEBWDZYOCBVEH-UHFFFAOYSA-N
XLogP2.03
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 126236338
methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6490236
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
5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 1006561
methyl 2-[4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 78414890
2-[(4E)-4-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126240189
(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126139590
2-[(4Z)-4-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126107540
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245593
2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126237714
(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126241031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (CID 3977355) is methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is COC(=O)CN1C(=O)NC(=Cc2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O.
What is the InChIKey of methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is SWEBWDZYOCBVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-12-8-15(13(2)24(12)16-6-4-14(10-21)5-7-16)9-17-19(26)23(20(27)22-17)11-18(25)28-3/h4-9H,11H2,1-3H3,(H,22,27).
What are the key properties of methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 378.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 3977355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).