5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione

C19H15BrClN3O5 — CID 1336015

IUPAC5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1
InChIInChI=1S/C19H15BrClN3O5/c20-15-10-13(29-18(15)23-4-6-28-7-5-23)9-14-16(25)22-19(27)24(17(14)26)12-3-1-2-11(21)8-12/h1-3,8-10H,4-7H2,(H,22,25,27)
InChIKeyFNKBMWHPASNBQE-UHFFFAOYSA-N
MW480.70 g/mol
LogP3.20
Rot. Bonds3

About 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione

5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1336015) has the molecular formula C19H15BrClN3O5 and a molecular weight of 480.70 g/mol. Its IUPAC name is 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1336015
Molecular FormulaC19H15BrClN3O5
Molecular Weight480.70 g/mol
Exact Mass478.99
IUPAC Name5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1
InChIInChI=1S/C19H15BrClN3O5/c20-15-10-13(29-18(15)23-4-6-28-7-5-23)9-14-16(25)22-19(27)24(17(14)26)12-3-1-2-11(21)8-12/h1-3,8-10H,4-7H2,(H,22,25,27)
InChIKeyFNKBMWHPASNBQE-UHFFFAOYSA-N
XLogP3.20
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1142334
(5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2279410
(5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1302770
5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1231135
(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-naphthalen-2-yl-1,3-diazinane-2,4,6-trione
CID 2292518
(5E)-1-(3-chlorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6212755
1-(3,4-dimethylphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1276122
(5E)-1-(3-bromophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126248791
1-(3,4-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3298178
1-(3,5-dimethylphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5209851
(5Z)-1-(3-chlorophenyl)-5-[(2,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5454193
(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 124534084

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 1336015) is 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1.
What is the InChIKey of 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FNKBMWHPASNBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN3O5/c20-15-10-13(29-18(15)23-4-6-28-7-5-23)9-14-16(25)22-19(27)24(17(14)26)12-3-1-2-11(21)8-12/h1-3,8-10H,4-7H2,(H,22,25,27).
What are the key properties of 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione?
5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 480.70 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1336015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).