5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C16H17N3O5 — CID 2291919

IUPAC5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H17N3O5/c1-23-13-9-11(19-4-6-24-7-5-19)3-2-10(13)8-12-14(20)17-16(22)18-15(12)21/h2-3,8-9H,4-7H2,1H3,(H2,17,18,20,21,22)
InChIKeyCRYWJHOHJMFHGX-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.28
Rot. Bonds3

About 5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2291919) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2291919
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H17N3O5/c1-23-13-9-11(19-4-6-24-7-5-19)3-2-10(13)8-12-14(20)17-16(22)18-15(12)21/h2-3,8-9H,4-7H2,1H3,(H2,17,18,20,21,22)
InChIKeyCRYWJHOHJMFHGX-UHFFFAOYSA-N
XLogP0.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2291919) is 5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CRYWJHOHJMFHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-23-13-9-11(19-4-6-24-7-5-19)3-2-10(13)8-12-14(20)17-16(22)18-15(12)21/h2-3,8-9H,4-7H2,1H3,(H2,17,18,20,21,22).
What are the key properties of 5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 331.33 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2291919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).