(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

C21H17FN2O3 — CID 1325215

IUPAC(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/C=C/c1ccccc1
InChIInChI=1S/C21H17FN2O3/c22-17-11-9-16(10-12-17)13-14-24-20(26)18(19(25)23-21(24)27)8-4-7-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,25,27)/b7-4+,18-8+
InChIKeyZRCCDSAAMJJQCI-FLGOTCTISA-N
MW364.38 g/mol
LogP3.09
Rot. Bonds5

About (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1325215) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1325215
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/C=C/c1ccccc1
InChIInChI=1S/C21H17FN2O3/c22-17-11-9-16(10-12-17)13-14-24-20(26)18(19(25)23-21(24)27)8-4-7-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,25,27)/b7-4+,18-8+
InChIKeyZRCCDSAAMJJQCI-FLGOTCTISA-N
XLogP3.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1-benzylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 268726
Barbituric acid, 1-benzyl-5,5-diallyl-
CID 48576
1,3-bis(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2187415
1-allyl-5-(3-phenyl-2-propen-1-ylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2293360
1,3-Bis(4-phenylbutyl)-1,3-diazinane-2,4,6-trione
CID 49805860
1-Octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 52937765
Mls002704122
CID 268729
3,5-dibenzylpyrimidine-2,4,6(1H,3H)-trione
CID 268731
5-(1-benzyl-2-methyl-6-(trifluoromethyl)-4(1H)-pyridinylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1318547
1-[2-(4-fluorophenyl)ethyl]-5-(3-phenyl-2-propen-1-ylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1325216
1-[2-(4-fluorophenyl)ethyl]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2906652
5-cinnamoyl-6-hydroxy-3-phenethylpyrimidine-2,4(1H,3H)-dione
CID 6226250

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 1325215) is (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/C=C/c1ccccc1.
What is the InChIKey of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZRCCDSAAMJJQCI-FLGOTCTISA-N. The full InChI is InChI=1S/C21H17FN2O3/c22-17-11-9-16(10-12-17)13-14-24-20(26)18(19(25)23-21(24)27)8-4-7-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,25,27)/b7-4+,18-8+.
What are the key properties of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 364.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1325215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).