ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C22H21N3O5 — CID 1047650

IUPACethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H21N3O5/c1-4-30-21(28)15-7-11-17(12-8-15)25-20(27)18(19(26)23-22(25)29)13-14-5-9-16(10-6-14)24(2)3/h5-13H,4H2,1-3H3,(H,23,26,29)
InChIKeyUSGIZGNZBYCYBD-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.60
Rot. Bonds5

About ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 1047650) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
PubChem CID1047650
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Nameethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H21N3O5/c1-4-30-21(28)15-7-11-17(12-8-15)25-20(27)18(19(26)23-22(25)29)13-14-5-9-16(10-6-14)24(2)3/h5-13H,4H2,1-3H3,(H,23,26,29)
InChIKeyUSGIZGNZBYCYBD-UHFFFAOYSA-N
XLogP2.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2288324
1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5009664
ethyl 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713898
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 5441977
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1247776
(5Z)-1-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1347787
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
1-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3256358
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1380863
(5E)-1-(3,4-dimethylphenyl)-5-[[4-[ethyl(methyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1363058
4-[[4-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 94850981

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 1047650) is ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The InChIKey is USGIZGNZBYCYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-4-30-21(28)15-7-11-17(12-8-15)25-20(27)18(19(26)23-22(25)29)13-14-5-9-16(10-6-14)24(2)3/h5-13H,4H2,1-3H3,(H,23,26,29).
What are the key properties of ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 407.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 1047650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).