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

C19H25ClN6O4 — CID 16810774

IUPACmethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.Cl
InChIInChI=1S/C19H24N6O4.ClH/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);1H
InChIKeyAMEVUMBPJAFJQD-UHFFFAOYSA-N
MW436.90 g/mol
LogP1.50
Rot. Bonds5

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

methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride (PubChem CID 16810774) has the molecular formula C19H25ClN6O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
PubChem CID16810774
Molecular FormulaC19H25ClN6O4
Molecular Weight436.90 g/mol
Exact Mass436.16
IUPAC Namemethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.Cl
InChIInChI=1S/C19H24N6O4.ClH/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);1H
InChIKeyAMEVUMBPJAFJQD-UHFFFAOYSA-N
XLogP1.50
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 51.50
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;hydrochloride?
The IUPAC name of methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride (CID 16810774) is methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride is COC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.Cl.
What is the InChIKey of methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride?
The InChIKey is AMEVUMBPJAFJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4.ClH/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);1H.
What are the key properties of methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride?
methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride has a molecular weight of 436.90 g/mol, XLogP of 1.50, 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;hydrochloride is sourced from PubChem (CID 16810774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).