(5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione

C32H29N3O4 — CID 126027546

IUPAC(5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCOCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C32H29N3O4/c1-22-20-26(23(2)34(22)28-16-14-25(15-17-28)24-10-6-4-7-11-24)21-29-30(36)33(18-19-39-3)32(38)35(31(29)37)27-12-8-5-9-13-27/h4-17,20-21H,18-19H2,1-3H3/b29-21+
InChIKeyWHFIMWXNUPTDMM-XHLNEMQHSA-N
MW519.60 g/mol
LogP5.79
Rot. Bonds7

About (5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione

(5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126027546) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is (5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID126027546
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name(5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCOCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C32H29N3O4/c1-22-20-26(23(2)34(22)28-16-14-25(15-17-28)24-10-6-4-7-11-24)21-29-30(36)33(18-19-39-3)32(38)35(31(29)37)27-12-8-5-9-13-27/h4-17,20-21H,18-19H2,1-3H3/b29-21+
InChIKeyWHFIMWXNUPTDMM-XHLNEMQHSA-N
XLogP5.79
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione 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

(5Z)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126022119
(5Z)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126025920
(5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126024745
5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 126002114
5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126192956
methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124533038
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124533036
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126015342
(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028619
(5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533615
(5Z)-5-(furan-2-ylmethylidene)-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126021521
ethyl 4-[3-[[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 91970235

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione (CID 126027546) is (5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione is COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is WHFIMWXNUPTDMM-XHLNEMQHSA-N. The full InChI is InChI=1S/C32H29N3O4/c1-22-20-26(23(2)34(22)28-16-14-25(15-17-28)24-10-6-4-7-11-24)21-29-30(36)33(18-19-39-3)32(38)35(31(29)37)27-12-8-5-9-13-27/h4-17,20-21H,18-19H2,1-3H3/b29-21+.
What are the key properties of (5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 519.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126027546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).