4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile

C21H12N4O4 — CID 126398981

IUPAC4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccncc4)C3=O)o2)cc1
InChIInChI=1S/C21H12N4O4/c22-12-13-1-3-14(4-2-13)18-6-5-16(29-18)11-17-19(26)24-21(28)25(20(17)27)15-7-9-23-10-8-15/h1-11H,(H,24,26,28)/b17-11+
InChIKeyAJAOBHSCPLFDCP-GZTJUZNOSA-N
MW384.35 g/mol
LogP2.88
Rot. Bonds3

About 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile

4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile (PubChem CID 126398981) has the molecular formula C21H12N4O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
PubChem CID126398981
Molecular FormulaC21H12N4O4
Molecular Weight384.35 g/mol
Exact Mass384.09
IUPAC Name4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccncc4)C3=O)o2)cc1
InChIInChI=1S/C21H12N4O4/c22-12-13-1-3-14(4-2-13)18-6-5-16(29-18)11-17-19(26)24-21(28)25(20(17)27)15-7-9-23-10-8-15/h1-11H,(H,24,26,28)/b17-11+
InChIKeyAJAOBHSCPLFDCP-GZTJUZNOSA-N
XLogP2.88
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
CID 6517121
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 126228160
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 1280099
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2208474
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126397281
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126017539
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile (CID 126398981) is 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccncc4)C3=O)o2)cc1.
What is the InChIKey of 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile?
The InChIKey is AJAOBHSCPLFDCP-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H12N4O4/c22-12-13-1-3-14(4-2-13)18-6-5-16(29-18)11-17-19(26)24-21(28)25(20(17)27)15-7-9-23-10-8-15/h1-11H,(H,24,26,28)/b17-11+.
What are the key properties of 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile?
4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile has a molecular weight of 384.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 126398981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).