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

C19H18BrN3O3 — CID 1279089

IUPAC5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccccc1Br
InChIInChI=1S/C19H18BrN3O3/c1-11-9-13(12(2)23(11)16-8-6-5-7-15(16)20)10-14-17(24)21(3)19(26)22(4)18(14)25/h5-10H,1-4H3
InChIKeyRXMYAXHHPCJIBB-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.29
Rot. Bonds2

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

5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 1279089) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID1279089
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccccc1Br
InChIInChI=1S/C19H18BrN3O3/c1-11-9-13(12(2)23(11)16-8-6-5-7-15(16)20)10-14-17(24)21(3)19(26)22(4)18(14)25/h5-10H,1-4H3
InChIKeyRXMYAXHHPCJIBB-UHFFFAOYSA-N
XLogP3.29
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
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'}

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Related Compounds

5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126006291
5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 126002114
5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3121506
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126236759
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126019678
5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3108865
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126147179
(5E)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209367
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 1341100
5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3121528
3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4982976
methyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1363363

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 1279089) is 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccccc1Br.
What is the InChIKey of 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is RXMYAXHHPCJIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-11-9-13(12(2)23(11)16-8-6-5-7-15(16)20)10-14-17(24)21(3)19(26)22(4)18(14)25/h5-10H,1-4H3.
What are the key properties of 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 416.28 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1279089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).