5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C19H21N3O7 — CID 1330651

IUPAC5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C19H21N3O7/c1-2-28-15-10-12(9-13-17(24)20-19(26)21-18(13)25)3-4-14(15)29-11-16(23)22-5-7-27-8-6-22/h3-4,9-10H,2,5-8,11H2,1H3,(H2,20,21,24,25,26)
InChIKeySVQMHNONOBTIGG-UHFFFAOYSA-N
MW403.39 g/mol
LogP0.07
Rot. Bonds6

About 5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1330651) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1330651
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C19H21N3O7/c1-2-28-15-10-12(9-13-17(24)20-19(26)21-18(13)25)3-4-14(15)29-11-16(23)22-5-7-27-8-6-22/h3-4,9-10H,2,5-8,11H2,1H3,(H2,20,21,24,25,26)
InChIKeySVQMHNONOBTIGG-UHFFFAOYSA-N
XLogP0.07
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1330651) is 5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is SVQMHNONOBTIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-2-28-15-10-12(9-13-17(24)20-19(26)21-18(13)25)3-4-14(15)29-11-16(23)22-5-7-27-8-6-22/h3-4,9-10H,2,5-8,11H2,1H3,(H2,20,21,24,25,26).
What are the key properties of 5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 403.39 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1330651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).