5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione

C25H22ClN3O5 — CID 3338687

IUPAC5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)c1
InChIInChI=1S/C25H22ClN3O5/c1-14-11-16(15(2)28(14)18-7-5-17(26)6-8-18)12-20-23(30)27-25(32)29(24(20)31)21-13-19(33-3)9-10-22(21)34-4/h5-13H,1-4H3,(H,27,30,32)
InChIKeyOTRUBEQSOITLKZ-UHFFFAOYSA-N
MW479.92 g/mol
LogP4.43
Rot. Bonds5

About 5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3338687) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3338687
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Name5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)c1
InChIInChI=1S/C25H22ClN3O5/c1-14-11-16(15(2)28(14)18-7-5-17(26)6-8-18)12-20-23(30)27-25(32)29(24(20)31)21-13-19(33-3)9-10-22(21)34-4/h5-13H,1-4H3,(H,27,30,32)
InChIKeyOTRUBEQSOITLKZ-UHFFFAOYSA-N
XLogP4.43
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3724258
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110612
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
[4-[3-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate
CID 5441970
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
(5E)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126103866
(5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126100984
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398730
(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1305207
1-(2,4-dimethoxyphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1305206
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 5345595
5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1338996

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 3338687) is 5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)c1.
What is the InChIKey of 5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OTRUBEQSOITLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-14-11-16(15(2)28(14)18-7-5-17(26)6-8-18)12-20-23(30)27-25(32)29(24(20)31)21-13-19(33-3)9-10-22(21)34-4/h5-13H,1-4H3,(H,27,30,32).
What are the key properties of 5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 479.92 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3338687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).