1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C18H16N2O5 — CID 2870598

IUPAC1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CN2C(=O)NC(=O)C(=Cc3ccc(C)o3)C2=O)cc1
InChIInChI=1S/C18H16N2O5/c1-11-3-6-14(25-11)9-15-16(21)19-18(23)20(17(15)22)10-12-4-7-13(24-2)8-5-12/h3-9H,10H2,1-2H3,(H,19,21,23)
InChIKeyLXVIVWFXHFPPSF-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.26
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2870598) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2870598
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CN2C(=O)NC(=O)C(=Cc3ccc(C)o3)C2=O)cc1
InChIInChI=1S/C18H16N2O5/c1-11-3-6-14(25-11)9-15-16(21)19-18(23)20(17(15)22)10-12-4-7-13(24-2)8-5-12/h3-9H,10H2,1-2H3,(H,19,21,23)
InChIKeyLXVIVWFXHFPPSF-UHFFFAOYSA-N
XLogP2.26
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.26
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

(5Z)-1-[(4-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 873297
(5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2178158
(5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6341435
1-[(4-methoxyphenyl)methyl]-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2870601
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291604
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291209
1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870643
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291603
1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3305357
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2178157
5-[3-(furan-2-yl)prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 6614169
1-benzyl-5-[(5-bromofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331713

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2870598) is 1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(CN2C(=O)NC(=O)C(=Cc3ccc(C)o3)C2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LXVIVWFXHFPPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-11-3-6-14(25-11)9-15-16(21)19-18(23)20(17(15)22)10-12-4-7-13(24-2)8-5-12/h3-9H,10H2,1-2H3,(H,19,21,23).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 340.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2870598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).