4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile

C25H20N4O2 — CID 11165714

IUPAC4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile
SMILESCc1ccccc1Oc1cn(Cc2ccccc2)c(=O)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H20N4O2/c1-18-7-5-6-10-22(18)31-23-17-29(16-20-8-3-2-4-9-20)25(30)24(28-23)27-21-13-11-19(15-26)12-14-21/h2-14,17H,16H2,1H3,(H,27,28)
InChIKeyCIRABEDSIWTJQV-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.01
Rot. Bonds6

About 4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile

4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile (PubChem CID 11165714) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile
PubChem CID11165714
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile
SMILESCc1ccccc1Oc1cn(Cc2ccccc2)c(=O)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H20N4O2/c1-18-7-5-6-10-22(18)31-23-17-29(16-20-8-3-2-4-9-20)25(30)24(28-23)27-21-13-11-19(15-26)12-14-21/h2-14,17H,16H2,1H3,(H,27,28)
InChIKeyCIRABEDSIWTJQV-UHFFFAOYSA-N
XLogP5.01
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile (CID 11165714) is 4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile is Cc1ccccc1Oc1cn(Cc2ccccc2)c(=O)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile?
The InChIKey is CIRABEDSIWTJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-18-7-5-6-10-22(18)31-23-17-29(16-20-8-3-2-4-9-20)25(30)24(28-23)27-21-13-11-19(15-26)12-14-21/h2-14,17H,16H2,1H3,(H,27,28).
What are the key properties of 4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile?
4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile has a molecular weight of 408.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11165714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).