(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C23H19N3O3 — CID 2172285

IUPAC(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccccc3)C2=O)c1
InChIInChI=1S/C23H19N3O3/c1-15-11-16(2)13-19(12-15)26-22(28)20(21(27)24-23(26)29)14-18-9-6-10-25(18)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,24,27,29)/b20-14+
InChIKeyWYMGWKSXJRAELN-XSFVSMFZSA-N
MW385.42 g/mol
LogP3.76
Rot. Bonds3

About (5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2172285) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is (5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2172285
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccccc3)C2=O)c1
InChIInChI=1S/C23H19N3O3/c1-15-11-16(2)13-19(12-15)26-22(28)20(21(27)24-23(26)29)14-18-9-6-10-25(18)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,24,27,29)/b20-14+
InChIKeyWYMGWKSXJRAELN-XSFVSMFZSA-N
XLogP3.76
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3612986
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1339579
(5Z)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2289453
(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330
(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2174901
(5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21378125
1-methyl-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3995461
1-(4-bromo-2-methylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2897446
1-(3,5-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849306
1-(3,5-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884900

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2172285) is (5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccccc3)C2=O)c1.
What is the InChIKey of (5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is WYMGWKSXJRAELN-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-15-11-16(2)13-19(12-15)26-22(28)20(21(27)24-23(26)29)14-18-9-6-10-25(18)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,24,27,29)/b20-14+.
What are the key properties of (5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 385.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2172285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).