(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

C22H16Cl2N4O3 — CID 126398421

IUPAC(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H16Cl2N4O3/c1-12-10-14(13(2)27(12)18-5-3-4-17(23)19(18)24)11-16-20(29)26-22(31)28(21(16)30)15-6-8-25-9-7-15/h3-11H,1-2H3,(H,26,29,31)/b16-11+
InChIKeySVCASUYKBJJZKX-LFIBNONCSA-N
MW455.30 g/mol
LogP4.46
Rot. Bonds3

About (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126398421) has the molecular formula C22H16Cl2N4O3 and a molecular weight of 455.30 g/mol. Its IUPAC name is (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
PubChem CID126398421
Molecular FormulaC22H16Cl2N4O3
Molecular Weight455.30 g/mol
Exact Mass454.06
IUPAC Name(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H16Cl2N4O3/c1-12-10-14(13(2)27(12)18-5-3-4-17(23)19(18)24)11-16-20(29)26-22(31)28(21(16)30)15-6-8-25-9-7-15/h3-11H,1-2H3,(H,26,29,31)/b16-11+
InChIKeySVCASUYKBJJZKX-LFIBNONCSA-N
XLogP4.46
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 54.46
H-Bond Donors ≤ 51
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-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-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-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398730
(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398937
5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2916094
(5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126081062
5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126003408
(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-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1301945
(5E)-5-[[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398819
(5E)-1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345474
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1207501
1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3665894
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (CID 126398421) is (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is SVCASUYKBJJZKX-LFIBNONCSA-N. The full InChI is InChI=1S/C22H16Cl2N4O3/c1-12-10-14(13(2)27(12)18-5-3-4-17(23)19(18)24)11-16-20(29)26-22(31)28(21(16)30)15-6-8-25-9-7-15/h3-11H,1-2H3,(H,26,29,31)/b16-11+.
What are the key properties of (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 455.30 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126398421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).