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

C19H24N6O4 — CID 7192038

IUPACmethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C19H24N6O4/c1-27-16(26)14-2-4-15(5-3-14)20-17-21-18(24-6-10-28-11-7-24)23-19(22-17)25-8-12-29-13-9-25/h2-5H,6-13H2,1H3,(H,20,21,22,23)
InChIKeyMEKQXIPUIGCXPS-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.08
Rot. Bonds5

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

methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate (PubChem CID 7192038) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate
PubChem CID7192038
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Namemethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C19H24N6O4/c1-27-16(26)14-2-4-15(5-3-14)20-17-21-18(24-6-10-28-11-7-24)23-19(22-17)25-8-12-29-13-9-25/h2-5H,6-13H2,1H3,(H,20,21,22,23)
InChIKeyMEKQXIPUIGCXPS-UHFFFAOYSA-N
XLogP1.08
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate?
The IUPAC name of methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate (CID 7192038) is methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate is COC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate?
The InChIKey is MEKQXIPUIGCXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-27-16(26)14-2-4-15(5-3-14)20-17-21-18(24-6-10-28-11-7-24)23-19(22-17)25-8-12-29-13-9-25/h2-5H,6-13H2,1H3,(H,20,21,22,23).
What are the key properties of methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate?
methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate has a molecular weight of 400.44 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate is sourced from PubChem (CID 7192038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).