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

C24H20N4O4 — CID 86729978

IUPACethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIInChI=1S/C24H20N4O4/c1-2-30-21(29)17-13-15-18(16-14-17)25-22-26-23(31-19-9-5-3-6-10-19)28-24(27-22)32-20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,25,26,27,28)
InChIKeyPUOLNJCEILBTCW-UHFFFAOYSA-N
MW428.45 g/mol
LogP5.38
Rot. Bonds8

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

ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate (PubChem CID 86729978) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate
PubChem CID86729978
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Nameethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIInChI=1S/C24H20N4O4/c1-2-30-21(29)17-13-15-18(16-14-17)25-22-26-23(31-19-9-5-3-6-10-19)28-24(27-22)32-20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,25,26,27,28)
InChIKeyPUOLNJCEILBTCW-UHFFFAOYSA-N
XLogP5.38
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate
CID 12025852
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
ethyl 4-[(4-amino-5-cyano-6-phenoxy-2-pyridinyl)amino]benzoate
CID 70924888
ethyl 4-[[4-(diethylamino)-6-(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 23265613
ethyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
CID 797071
ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
CID 112920140
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666
2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 71502074
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate (CID 86729978) is ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate?
The InChIKey is PUOLNJCEILBTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-2-30-21(29)17-13-15-18(16-14-17)25-22-26-23(31-19-9-5-3-6-10-19)28-24(27-22)32-20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,25,26,27,28).
What are the key properties of ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate?
ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate has a molecular weight of 428.45 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate is sourced from PubChem (CID 86729978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).