3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile

C20H18N4O3 — CID 11624721

IUPAC3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile
SMILESCOc1cc(Nc2cncc(-c3cccc(C#N)c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H18N4O3/c1-25-17-8-15(9-18(26-2)20(17)27-3)23-19-12-22-11-16(24-19)14-6-4-5-13(7-14)10-21/h4-9,11-12H,1-3H3,(H,23,24)
InChIKeyLZUWHUVYWDFJSH-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.78
Rot. Bonds6

About 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile

3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile (PubChem CID 11624721) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile
PubChem CID11624721
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile
SMILESCOc1cc(Nc2cncc(-c3cccc(C#N)c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H18N4O3/c1-25-17-8-15(9-18(26-2)20(17)27-3)23-19-12-22-11-16(24-19)14-6-4-5-13(7-14)10-21/h4-9,11-12H,1-3H3,(H,23,24)
InChIKeyLZUWHUVYWDFJSH-UHFFFAOYSA-N
XLogP3.78
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile?
The IUPAC name of 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile (CID 11624721) is 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile?
The canonical SMILES for 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile is COc1cc(Nc2cncc(-c3cccc(C#N)c3)n2)cc(OC)c1OC.
What is the InChIKey of 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile?
The InChIKey is LZUWHUVYWDFJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-25-17-8-15(9-18(26-2)20(17)27-3)23-19-12-22-11-16(24-19)14-6-4-5-13(7-14)10-21/h4-9,11-12H,1-3H3,(H,23,24).
What are the key properties of 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile?
3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile has a molecular weight of 362.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 11624721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).