ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate

C20H26N6O4 — CID 7192037

IUPACethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H26N6O4/c1-2-30-17(27)15-3-5-16(6-4-15)21-18-22-19(25-7-11-28-12-8-25)24-20(23-18)26-9-13-29-14-10-26/h3-6H,2,7-14H2,1H3,(H,21,22,23,24)
InChIKeyWILLSHKJQODKHO-UHFFFAOYSA-N
MW414.47 g/mol
LogP1.47
Rot. Bonds6

About ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate

ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate (PubChem CID 7192037) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate
PubChem CID7192037
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Nameethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H26N6O4/c1-2-30-17(27)15-3-5-16(6-4-15)21-18-22-19(25-7-11-28-12-8-25)24-20(23-18)26-9-13-29-14-10-26/h3-6H,2,7-14H2,1H3,(H,21,22,23,24)
InChIKeyWILLSHKJQODKHO-UHFFFAOYSA-N
XLogP1.47
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate (CID 7192037) is ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate?
The InChIKey is WILLSHKJQODKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-2-30-17(27)15-3-5-16(6-4-15)21-18-22-19(25-7-11-28-12-8-25)24-20(23-18)26-9-13-29-14-10-26/h3-6H,2,7-14H2,1H3,(H,21,22,23,24).
What are the key properties of ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate?
ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate has a molecular weight of 414.47 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate is sourced from PubChem (CID 7192037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).