1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C18H16BrN3O4 — CID 1365872

IUPAC1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)o3)C2=O)ccc1Br
InChIInChI=1S/C18H16BrN3O4/c1-10-8-11(4-6-14(10)19)22-17(24)13(16(23)20-18(22)25)9-12-5-7-15(26-12)21(2)3/h4-9H,1-3H3,(H,20,23,25)
InChIKeyMFXOZCRPOHZSAF-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.08
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1365872) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1365872
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)o3)C2=O)ccc1Br
InChIInChI=1S/C18H16BrN3O4/c1-10-8-11(4-6-14(10)19)22-17(24)13(16(23)20-18(22)25)9-12-5-7-15(26-12)21(2)3/h4-9H,1-3H3,(H,20,23,25)
InChIKeyMFXOZCRPOHZSAF-UHFFFAOYSA-N
XLogP3.08
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2266185
(5Z)-1-(4-bromo-3-methylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366640
1-(4-bromo-3-methylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2883731
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1368822
1-(4-bromo-3-methylphenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1347447
5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 131852984
1-(3-chloro-4-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 938132
(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366557
(5Z)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21229839
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6791254
(5Z)-1-(4-chlorophenyl)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1367515

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1365872) is 1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)o3)C2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MFXOZCRPOHZSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-10-8-11(4-6-14(10)19)22-17(24)13(16(23)20-18(22)25)9-12-5-7-15(26-12)21(2)3/h4-9H,1-3H3,(H,20,23,25).
What are the key properties of 1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 418.25 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1365872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).