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

C21H20FN3O4 — CID 5350862

IUPAC(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)c(O)c1
InChIInChI=1S/C21H20FN3O4/c1-3-24(4-2)14-10-9-13(18(26)12-14)11-15-19(27)23-21(29)25(20(15)28)17-8-6-5-7-16(17)22/h5-12,26H,3-4H2,1-2H3,(H,23,27,29)/b15-11-
InChIKeyUEZJPCACURQJFR-PTNGSMBKSA-N
MW397.41 g/mol
LogP3.04
Rot. Bonds5

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

(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5350862) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5350862
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)c(O)c1
InChIInChI=1S/C21H20FN3O4/c1-3-24(4-2)14-10-9-13(18(26)12-14)11-15-19(27)23-21(29)25(20(15)28)17-8-6-5-7-16(17)22/h5-12,26H,3-4H2,1-2H3,(H,23,27,29)/b15-11-
InChIKeyUEZJPCACURQJFR-PTNGSMBKSA-N
XLogP3.04
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 5350862) is (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)c(O)c1.
What is the InChIKey of (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is UEZJPCACURQJFR-PTNGSMBKSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-3-24(4-2)14-10-9-13(18(26)12-14)11-15-19(27)23-21(29)25(20(15)28)17-8-6-5-7-16(17)22/h5-12,26H,3-4H2,1-2H3,(H,23,27,29)/b15-11-.
What are the key properties of (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 397.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5350862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).