5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

C33H36N4O4 — CID 59032472

IUPAC5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=C2C=C(C=Cc3ccc(N(C)C)cc3)OC(C=Cc3ccc(N(C)C)cc3)=C2)C(=O)N(CC)C1=O
InChIInChI=1S/C33H36N4O4/c1-7-36-31(38)30(32(39)37(8-2)33(36)40)25-21-28(19-13-23-9-15-26(16-10-23)34(3)4)41-29(22-25)20-14-24-11-17-27(18-12-24)35(5)6/h9-22H,7-8H2,1-6H3
InChIKeyBGGGKICKJXIDRN-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.47
Rot. Bonds8

About 5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 59032472) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID59032472
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=C2C=C(C=Cc3ccc(N(C)C)cc3)OC(C=Cc3ccc(N(C)C)cc3)=C2)C(=O)N(CC)C1=O
InChIInChI=1S/C33H36N4O4/c1-7-36-31(38)30(32(39)37(8-2)33(36)40)25-21-28(19-13-23-9-15-26(16-10-23)34(3)4)41-29(22-25)20-14-24-11-17-27(18-12-24)35(5)6/h9-22H,7-8H2,1-6H3
InChIKeyBGGGKICKJXIDRN-UHFFFAOYSA-N
XLogP5.47
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one
CID 101462751
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 162163423
5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3459384
4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione
CID 23386609
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638
4-[(E)-2-(4-iodophenyl)ethenyl]-N,N-dimethylaniline
CID 10936986
4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline
CID 59913602
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
2-[2-tert-butyl-6-[(E)-2-[4-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 10074518

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (CID 59032472) is 5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is CCN1C(=O)C(=C2C=C(C=Cc3ccc(N(C)C)cc3)OC(C=Cc3ccc(N(C)C)cc3)=C2)C(=O)N(CC)C1=O.
What is the InChIKey of 5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BGGGKICKJXIDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-7-36-31(38)30(32(39)37(8-2)33(36)40)25-21-28(19-13-23-9-15-26(16-10-23)34(3)4)41-29(22-25)20-14-24-11-17-27(18-12-24)35(5)6/h9-22H,7-8H2,1-6H3.
What are the key properties of 5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 552.68 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 59032472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).