5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione

C19H17BrN2O4 — CID 5182596

IUPAC5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1
InChIInChI=1S/C19H17BrN2O4/c1-3-11(2)12-4-6-13(7-5-12)22-18(24)15(17(23)21-19(22)25)10-14-8-9-16(20)26-14/h4-11H,3H2,1-2H3,(H,21,23,25)
InChIKeyRHOAGXGTNUHBMH-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.22
Rot. Bonds4

About 5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione

5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5182596) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5182596
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1
InChIInChI=1S/C19H17BrN2O4/c1-3-11(2)12-4-6-13(7-5-12)22-18(24)15(17(23)21-19(22)25)10-14-8-9-16(20)26-14/h4-11H,3H2,1-2H3,(H,21,23,25)
InChIKeyRHOAGXGTNUHBMH-UHFFFAOYSA-N
XLogP4.22
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.22
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

(5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 56726996
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[4-[(2R)-butan-2-yl]phenyl]-1,3-diazinane-2,4,6-trione
CID 6879187
1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5156401
(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 94842030
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1368822
(5Z)-1-(4-chlorophenyl)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1367515
(5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6394591
(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126113832
(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 46257298
5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360306
4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 706216
(5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46254825

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione (CID 5182596) is 5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione is CCC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1.
What is the InChIKey of 5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RHOAGXGTNUHBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-3-11(2)12-4-6-13(7-5-12)22-18(24)15(17(23)21-19(22)25)10-14-8-9-16(20)26-14/h4-11H,3H2,1-2H3,(H,21,23,25).
What are the key properties of 5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 417.26 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromofuran-2-yl)methylidene]-1-(4-butan-2-ylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5182596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).