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

C20H27ClN6O4 — CID 18580234

IUPACethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.Cl
InChIInChI=1S/C20H26N6O4.ClH/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);1H
InChIKeyJVCZHSLYBLMLQE-UHFFFAOYSA-N
MW450.93 g/mol
LogP1.89
Rot. Bonds6

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

ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride (PubChem CID 18580234) has the molecular formula C20H27ClN6O4 and a molecular weight of 450.93 g/mol. Its IUPAC name is ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
PubChem CID18580234
Molecular FormulaC20H27ClN6O4
Molecular Weight450.93 g/mol
Exact Mass450.18
IUPAC Nameethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.Cl
InChIInChI=1S/C20H26N6O4.ClH/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);1H
InChIKeyJVCZHSLYBLMLQE-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 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride with MolForge

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Related Compounds

ethyl 4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 659609
ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 44899506
ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58949392
1-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 42065578
4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid
CID 4767474
2-N-(4-chlorophenyl)-4-N-(4-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 7192046
2-N-(4-ethoxyphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580366
4-amino-N-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 90485013
4,6-dimorpholin-4-yl-N-(4-propan-2-ylphenyl)-1,3,5-triazin-2-amine;hydrochloride
CID 18580222
2-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 80751542
2-N-(4-methoxyphenyl)-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580364
1-[3-[[4-(4-ethoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 18580169

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride (CID 18580234) is ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride is CCOC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.Cl.
What is the InChIKey of ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride?
The InChIKey is JVCZHSLYBLMLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4.ClH/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);1H.
What are the key properties of ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride?
ethyl 4-[(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 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride is sourced from PubChem (CID 18580234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).