5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C17H21N3O4 — CID 5286481

IUPAC5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(O)c1
InChIInChI=1S/C17H21N3O4/c1-5-20(6-2)12-8-7-11(14(21)10-12)9-13-15(22)18(3)17(24)19(4)16(13)23/h7-10,21H,5-6H2,1-4H3
InChIKeyBFRGEJVFBRYBBH-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.67
Rot. Bonds4

About 5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 5286481) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID5286481
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(O)c1
InChIInChI=1S/C17H21N3O4/c1-5-20(6-2)12-8-7-11(14(21)10-12)9-13-15(22)18(3)17(24)19(4)16(13)23/h7-10,21H,5-6H2,1-4H3
InChIKeyBFRGEJVFBRYBBH-UHFFFAOYSA-N
XLogP1.67
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.67
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': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 5286481) is 5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCN(CC)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(O)c1.
What is the InChIKey of 5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BFRGEJVFBRYBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-5-20(6-2)12-8-7-11(14(21)10-12)9-13-15(22)18(3)17(24)19(4)16(13)23/h7-10,21H,5-6H2,1-4H3.
What are the key properties of 5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 331.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5286481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).