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

C18H15N3O3 — CID 782506

IUPAC1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccncc3)C2=O)c1
InChIInChI=1S/C18H15N3O3/c1-11-7-12(2)9-14(8-11)21-17(23)15(16(22)20-18(21)24)10-13-3-5-19-6-4-13/h3-10H,1-2H3,(H,20,22,24)
InChIKeyPHQKFJKNRNPQHP-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.36
Rot. Bonds2

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

1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 782506) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID782506
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccncc3)C2=O)c1
InChIInChI=1S/C18H15N3O3/c1-11-7-12(2)9-14(8-11)21-17(23)15(16(22)20-18(21)24)10-13-3-5-19-6-4-13/h3-10H,1-2H3,(H,20,22,24)
InChIKeyPHQKFJKNRNPQHP-UHFFFAOYSA-N
XLogP2.36
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330
1-(3,5-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849306
1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4310521
1-(3,5-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884900
1-(3,5-dimethylphenyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 741458
1-(3,5-dimethylphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1367873
(5Z)-5-[(4-fluorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248487
(5Z)-1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 879192
1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884787
(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044631
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
(5Z)-1-(3,5-dimethylphenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5441935

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 782506) is 1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione is Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccncc3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is PHQKFJKNRNPQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-11-7-12(2)9-14(8-11)21-17(23)15(16(22)20-18(21)24)10-13-3-5-19-6-4-13/h3-10H,1-2H3,(H,20,22,24).
What are the key properties of 1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione?
1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 321.34 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 782506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).