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

C22H22FN3O4 — CID 1342749

IUPAC5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2ccc(F)cc2)c1
InChIInChI=1S/C22H22FN3O4/c1-3-26(4-2)17-10-7-15(11-18-20(27)24-22(29)25-21(18)28)19(12-17)30-13-14-5-8-16(23)9-6-14/h5-12H,3-4,13H2,1-2H3,(H2,24,25,27,28,29)
InChIKeyQSKPMTNLBCWWKO-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.00
Rot. Bonds7

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

5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1342749) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1342749
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2ccc(F)cc2)c1
InChIInChI=1S/C22H22FN3O4/c1-3-26(4-2)17-10-7-15(11-18-20(27)24-22(29)25-21(18)28)19(12-17)30-13-14-5-8-16(23)9-6-14/h5-12H,3-4,13H2,1-2H3,(H2,24,25,27,28,29)
InChIKeyQSKPMTNLBCWWKO-UHFFFAOYSA-N
XLogP3.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.00
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 5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1342749) is 5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2ccc(F)cc2)c1.
What is the InChIKey of 5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QSKPMTNLBCWWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-3-26(4-2)17-10-7-15(11-18-20(27)24-22(29)25-21(18)28)19(12-17)30-13-14-5-8-16(23)9-6-14/h5-12H,3-4,13H2,1-2H3,(H2,24,25,27,28,29).
What are the key properties of 5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 411.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1342749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).