methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate

C20H21N5O5 — CID 71812966

IUPACmethyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C20H21N5O5/c1-27-15-9-12(10-16(28-2)17(15)29-3)23-19-21-11-22-20(25-19)24-14-8-6-5-7-13(14)18(26)30-4/h5-11H,1-4H3,(H2,21,22,23,24,25)
InChIKeyKAYZTPXHURMMGR-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.17
Rot. Bonds8

About methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate

methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 71812966) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID71812966
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Namemethyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C20H21N5O5/c1-27-15-9-12(10-16(28-2)17(15)29-3)23-19-21-11-22-20(25-19)24-14-8-6-5-7-13(14)18(26)30-4/h5-11H,1-4H3,(H2,21,22,23,24,25)
InChIKeyKAYZTPXHURMMGR-UHFFFAOYSA-N
XLogP3.17
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 71812966) is methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is KAYZTPXHURMMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-27-15-9-12(10-16(28-2)17(15)29-3)23-19-21-11-22-20(25-19)24-14-8-6-5-7-13(14)18(26)30-4/h5-11H,1-4H3,(H2,21,22,23,24,25).
What are the key properties of methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 411.42 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 71812966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).