5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione

C26H18N2O3 — CID 1375979

IUPAC5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccccc2)C(=O)C1=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H18N2O3/c29-24-23(25(30)28(26(31)27-24)16-17-8-2-1-3-9-17)15-22-20-12-6-4-10-18(20)14-19-11-5-7-13-21(19)22/h1-15H,16H2,(H,27,29,31)
InChIKeyJLYSYYUVKYZZLN-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.66
Rot. Bonds3

About 5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione

5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione (PubChem CID 1375979) has the molecular formula C26H18N2O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione
PubChem CID1375979
Molecular FormulaC26H18N2O3
Molecular Weight406.44 g/mol
Exact Mass406.13
IUPAC Name5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccccc2)C(=O)C1=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H18N2O3/c29-24-23(25(30)28(26(31)27-24)16-17-8-2-1-3-9-17)15-22-20-12-6-4-10-18(20)14-19-11-5-7-13-21(19)22/h1-15H,16H2,(H,27,29,31)
InChIKeyJLYSYYUVKYZZLN-UHFFFAOYSA-N
XLogP4.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.66
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 3726481
(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2272356
(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2288288
1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6804288
(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1402620
(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345490
1-benzyl-5-[(5-bromofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331713
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6512333
(5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2293133
(5E)-1-benzyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331298
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126155150
1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329245

Frequently Asked Questions

What is the IUPAC name of 5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione (CID 1375979) is 5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of 5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JLYSYYUVKYZZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O3/c29-24-23(25(30)28(26(31)27-24)16-17-8-2-1-3-9-17)15-22-20-12-6-4-10-18(20)14-19-11-5-7-13-21(19)22/h1-15H,16H2,(H,27,29,31).
What are the key properties of 5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione?
5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione has a molecular weight of 406.44 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1375979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).