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

C18H16ClN3O3 — CID 1338981

IUPAC(5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1C
InChIInChI=1S/C18H16ClN3O3/c1-10-8-12(11(2)21(10)3)9-15-16(23)20-18(25)22(17(15)24)14-6-4-13(19)5-7-14/h4-9H,1-3H3,(H,20,23,25)/b15-9+
InChIKeyXZQPGSMFRVHRTM-OQLLNIDSSA-N
MW357.80 g/mol
LogP2.96
Rot. Bonds2

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

(5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1338981) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1338981
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name(5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1C
InChIInChI=1S/C18H16ClN3O3/c1-10-8-12(11(2)21(10)3)9-15-16(23)20-18(25)22(17(15)24)14-6-4-13(19)5-7-14/h4-9H,1-3H3,(H,20,23,25)/b15-9+
InChIKeyXZQPGSMFRVHRTM-OQLLNIDSSA-N
XLogP2.96
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.96
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'}

Analyze (5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-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

5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 876371
(5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1354480
(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 877783
(5E)-1-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1916319
5-{[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1036120
(5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2172298
(5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 919550
5-{[1-(4-Chlorophenyl)-2,5-diphenyl-1H-pyrrol-3-YL]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1109690
(5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1309051
1-(3-bromophenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1349648
5-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylene}-1-(3,5-dimethylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1804909
(5Z)-5-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylidene}-1-(3,5-dimethylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1804911

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1338981) is (5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1C.
What is the InChIKey of (5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XZQPGSMFRVHRTM-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-10-8-12(11(2)21(10)3)9-15-16(23)20-18(25)22(17(15)24)14-6-4-13(19)5-7-14/h4-9H,1-3H3,(H,20,23,25)/b15-9+.
What are the key properties of (5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 357.80 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1338981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).