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

C20H19N3O4 — CID 11710340

IUPAC4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde
SMILESCOc1cc(Nc2cncc(-c3ccc(C=O)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O4/c1-25-17-8-15(9-18(26-2)20(17)27-3)22-19-11-21-10-16(23-19)14-6-4-13(12-24)5-7-14/h4-12H,1-3H3,(H,22,23)
InChIKeyNCCTXSAAPZYIRK-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.73
Rot. Bonds7

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

4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde (PubChem CID 11710340) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde
PubChem CID11710340
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde
SMILESCOc1cc(Nc2cncc(-c3ccc(C=O)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O4/c1-25-17-8-15(9-18(26-2)20(17)27-3)22-19-11-21-10-16(23-19)14-6-4-13(12-24)5-7-14/h4-12H,1-3H3,(H,22,23)
InChIKeyNCCTXSAAPZYIRK-UHFFFAOYSA-N
XLogP3.73
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde?
The IUPAC name of 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde (CID 11710340) is 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde.
What is the SMILES notation for 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde?
The canonical SMILES for 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde is COc1cc(Nc2cncc(-c3ccc(C=O)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde?
The InChIKey is NCCTXSAAPZYIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-25-17-8-15(9-18(26-2)20(17)27-3)22-19-11-21-10-16(23-19)14-6-4-13(12-24)5-7-14/h4-12H,1-3H3,(H,22,23).
What are the key properties of 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde?
4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde has a molecular weight of 365.39 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzaldehyde is sourced from PubChem (CID 11710340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).