5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C21H18N2O3 — CID 741459

IUPAC5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3)C2=O)c1
InChIInChI=1S/C21H18N2O3/c1-14-11-15(2)13-17(12-14)23-20(25)18(19(24)22-21(23)26)10-6-9-16-7-4-3-5-8-16/h3-13H,1-2H3,(H,22,24,26)
InChIKeyPUSHQZYSDYSDSI-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.53
Rot. Bonds3

About 5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 741459) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID741459
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3)C2=O)c1
InChIInChI=1S/C21H18N2O3/c1-14-11-15(2)13-17(12-14)23-20(25)18(19(24)22-21(23)26)10-6-9-16-7-4-3-5-8-16/h3-13H,1-2H3,(H,22,24,26)
InChIKeyPUSHQZYSDYSDSI-UHFFFAOYSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.53
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

(5Z)-1-(3-chloro-4-methylphenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 2301032
5-cinnamylidene-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 878109
1-(3,5-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884900
5-cinnamylidene-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 917325
(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330
(5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione
CID 143517968
1-(3,5-dimethylphenyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 741458
(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2172285
1-(3,5-dimethylphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1367873
1-(3,5-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849306
1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 782506
5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3121516

Frequently Asked Questions

What is the IUPAC name of 5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 741459) is 5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cc(C)cc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3)C2=O)c1.
What is the InChIKey of 5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PUSHQZYSDYSDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-14-11-15(2)13-17(12-14)23-20(25)18(19(24)22-21(23)26)10-6-9-16-7-4-3-5-8-16/h3-13H,1-2H3,(H,22,24,26).
What are the key properties of 5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 346.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 741459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).