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

C22H23N3O5 — CID 11603925

IUPACethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cncc(Nc3cc(OC)c(OC)c(OC)c3)n2)c1
InChIInChI=1S/C22H23N3O5/c1-5-30-22(26)15-8-6-7-14(9-15)17-12-23-13-20(25-17)24-16-10-18(27-2)21(29-4)19(11-16)28-3/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyLAUOTLUUDUQZKV-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.09
Rot. Bonds8

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

ethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate (PubChem CID 11603925) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate
PubChem CID11603925
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cncc(Nc3cc(OC)c(OC)c(OC)c3)n2)c1
InChIInChI=1S/C22H23N3O5/c1-5-30-22(26)15-8-6-7-14(9-15)17-12-23-13-20(25-17)24-16-10-18(27-2)21(29-4)19(11-16)28-3/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyLAUOTLUUDUQZKV-UHFFFAOYSA-N
XLogP4.09
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate?
The IUPAC name of ethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate (CID 11603925) is ethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate?
The canonical SMILES for ethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate is CCOC(=O)c1cccc(-c2cncc(Nc3cc(OC)c(OC)c(OC)c3)n2)c1.
What is the InChIKey of ethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate?
The InChIKey is LAUOTLUUDUQZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-5-30-22(26)15-8-6-7-14(9-15)17-12-23-13-20(25-17)24-16-10-18(27-2)21(29-4)19(11-16)28-3/h6-13H,5H2,1-4H3,(H,24,25).
What are the key properties of ethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate?
ethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzoate is sourced from PubChem (CID 11603925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).