[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate

C21H20N6O3 — CID 9380142

IUPAC[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate
SMILESCOc1ccccc1Nc1nc(N)nc(COC(=O)c2cn(C)c3ccccc23)n1
InChIInChI=1S/C21H20N6O3/c1-27-11-14(13-7-3-5-9-16(13)27)19(28)30-12-18-24-20(22)26-21(25-18)23-15-8-4-6-10-17(15)29-2/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyAZOYBPULMSXQCI-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.05
Rot. Bonds6

About [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate (PubChem CID 9380142) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate
PubChem CID9380142
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate
SMILESCOc1ccccc1Nc1nc(N)nc(COC(=O)c2cn(C)c3ccccc23)n1
InChIInChI=1S/C21H20N6O3/c1-27-11-14(13-7-3-5-9-16(13)27)19(28)30-12-18-24-20(22)26-21(25-18)23-15-8-4-6-10-17(15)29-2/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyAZOYBPULMSXQCI-UHFFFAOYSA-N
XLogP3.05
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate?
The IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate (CID 9380142) is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate?
The canonical SMILES for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate is COc1ccccc1Nc1nc(N)nc(COC(=O)c2cn(C)c3ccccc23)n1.
What is the InChIKey of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate?
The InChIKey is AZOYBPULMSXQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-27-11-14(13-7-3-5-9-16(13)27)19(28)30-12-18-24-20(22)26-21(25-18)23-15-8-4-6-10-17(15)29-2/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate?
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate is sourced from PubChem (CID 9380142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).