(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione

C22H22BrN3O3 — CID 126212018

IUPAC(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O3/c1-13-11-15(14(2)25(13)18-9-7-16(23)8-10-18)12-19-20(27)24-22(29)26(21(19)28)17-5-3-4-6-17/h7-12,17H,3-6H2,1-2H3,(H,24,27,29)/b19-12-
InChIKeyFUJDRFLPUXRNFH-UNOMPAQXSA-N
MW456.34 g/mol
LogP4.26
Rot. Bonds3

About (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione (PubChem CID 126212018) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
PubChem CID126212018
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O3/c1-13-11-15(14(2)25(13)18-9-7-16(23)8-10-18)12-19-20(27)24-22(29)26(21(19)28)17-5-3-4-6-17/h7-12,17H,3-6H2,1-2H3,(H,24,27,29)/b19-12-
InChIKeyFUJDRFLPUXRNFH-UNOMPAQXSA-N
XLogP4.26
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.26
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-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

2-chloro-5-[3-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1006411
(5Z)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1116900
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126200774
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1398480
1-cyclohexyl-5-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4039952
(5Z)-1-(4-bromophenyl)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98057580
1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1402978
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124650319
methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 999664
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152822
(5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 1325241
(5E)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1207518

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione (CID 126212018) is (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FUJDRFLPUXRNFH-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-13-11-15(14(2)25(13)18-9-7-16(23)8-10-18)12-19-20(27)24-22(29)26(21(19)28)17-5-3-4-6-17/h7-12,17H,3-6H2,1-2H3,(H,24,27,29)/b19-12-.
What are the key properties of (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione has a molecular weight of 456.34 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126212018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).