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

C18H16BrN3O3 — CID 1354480

IUPAC(5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1C
InChIInChI=1S/C18H16BrN3O3/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-
InChIKeySQNZSJFUVRJCCH-DHDCSXOGSA-N
MW402.25 g/mol
LogP3.07
Rot. Bonds2

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

(5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1354480) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1354480
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name(5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1C
InChIInChI=1S/C18H16BrN3O3/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-
InChIKeySQNZSJFUVRJCCH-DHDCSXOGSA-N
XLogP3.07
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.07
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

5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 876371
(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
(5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 919550
(5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1309051
1-(4-chlorophenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1338981
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-Bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1732573
1-(3,5-dimethylphenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1832425
1-(2-ethylphenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1920676
5-[(1-tert-butyl-1H-pyrrol-2-yl)methylene]-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2175015
(5Z)-5-{[1-(4-bromophenyl)-2,5-diphenyl-1H-pyrrol-3-yl]methylidene}-2,6-dihydroxypyrimidin-4(5H)-one
CID 3117824

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1354480) is (5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-bromophenyl)-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(Br)cc3)C2=O)c(C)n1C.
What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is SQNZSJFUVRJCCH-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H16BrN3O3/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 (5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 402.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1354480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).