4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile

C24H19N7O — CID 166513924

IUPAC4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1N1CC(=O)Nc2cnc(Nc3ccc(C#N)cc3)nc21
InChIInChI=1S/C24H19N7O/c1-15-10-18(4-3-9-25)11-16(2)22(15)31-14-21(32)29-20-13-27-24(30-23(20)31)28-19-7-5-17(12-26)6-8-19/h3-8,10-11,13H,14H2,1-2H3,(H,29,32)(H,27,28,30)/b4-3+
InChIKeyQRFWWEONRMHITJ-ONEGZZNKSA-N
MW421.46 g/mol
LogP4.34
Rot. Bonds4

About 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile

4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile (PubChem CID 166513924) has the molecular formula C24H19N7O and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile
PubChem CID166513924
Molecular FormulaC24H19N7O
Molecular Weight421.46 g/mol
Exact Mass421.17
IUPAC Name4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1N1CC(=O)Nc2cnc(Nc3ccc(C#N)cc3)nc21
InChIInChI=1S/C24H19N7O/c1-15-10-18(4-3-9-25)11-16(2)22(15)31-14-21(32)29-20-13-27-24(30-23(20)31)28-19-7-5-17(12-26)6-8-19/h3-8,10-11,13H,14H2,1-2H3,(H,29,32)(H,27,28,30)/b4-3+
InChIKeyQRFWWEONRMHITJ-ONEGZZNKSA-N
XLogP4.34
TPSA117.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile (CID 166513924) is 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1N1CC(=O)Nc2cnc(Nc3ccc(C#N)cc3)nc21.
What is the InChIKey of 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile?
The InChIKey is QRFWWEONRMHITJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H19N7O/c1-15-10-18(4-3-9-25)11-16(2)22(15)31-14-21(32)29-20-13-27-24(30-23(20)31)28-19-7-5-17(12-26)6-8-19/h3-8,10-11,13H,14H2,1-2H3,(H,29,32)(H,27,28,30)/b4-3+.
What are the key properties of 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile?
4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile has a molecular weight of 421.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-6-oxo-5,7-dihydropteridin-2-yl]amino]benzonitrile is sourced from PubChem (CID 166513924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).