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

C20H27ClN6O4 — CID 44899506

IUPACethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1.Cl
InChIInChI=1S/C20H26N6O4.ClH/c1-2-30-17(27)15-5-3-4-6-16(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);1H
InChIKeyHEXIMKLVJLVWON-UHFFFAOYSA-N
MW450.93 g/mol
LogP1.89
Rot. Bonds6

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

ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride (PubChem CID 44899506) has the molecular formula C20H27ClN6O4 and a molecular weight of 450.93 g/mol. Its IUPAC name is ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
PubChem CID44899506
Molecular FormulaC20H27ClN6O4
Molecular Weight450.93 g/mol
Exact Mass450.18
IUPAC Nameethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1.Cl
InChIInChI=1S/C20H26N6O4.ClH/c1-2-30-17(27)15-5-3-4-6-16(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);1H
InChIKeyHEXIMKLVJLVWON-UHFFFAOYSA-N
XLogP1.89
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride with MolForge

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Related Compounds

2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid
CID 1288339
ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 18580234
2-N,4-N-bis(2-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 16955718
ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112914805
ethyl 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112913415
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
N-(2-chlorophenyl)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 7589315
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938
ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109321902
ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
CID 112897560
ethyl 2-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]benzoate
CID 109228723
ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate
CID 58090757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride?
The IUPAC name of ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride (CID 44899506) is ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride is CCOC(=O)c1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1.Cl.
What is the InChIKey of ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride?
The InChIKey is HEXIMKLVJLVWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4.ClH/c1-2-30-17(27)15-5-3-4-6-16(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);1H.
What are the key properties of ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride?
ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride has a molecular weight of 450.93 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride is sourced from PubChem (CID 44899506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).