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

C20H22N6O2 — CID 4796444

IUPACethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2nc(N)nc(Nc3ccccc3C)n2)cc1
InChIInChI=1S/C20H22N6O2/c1-3-28-18(27)14-8-10-15(11-9-14)22-12-17-24-19(21)26-20(25-17)23-16-7-5-4-6-13(16)2/h4-11,22H,3,12H2,1-2H3,(H3,21,23,24,25,26)
InChIKeySNTPIDBOWHDEGX-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.29
Rot. Bonds7

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

ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate (PubChem CID 4796444) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate
PubChem CID4796444
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Nameethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2nc(N)nc(Nc3ccccc3C)n2)cc1
InChIInChI=1S/C20H22N6O2/c1-3-28-18(27)14-8-10-15(11-9-14)22-12-17-24-19(21)26-20(25-17)23-16-7-5-4-6-13(16)2/h4-11,22H,3,12H2,1-2H3,(H3,21,23,24,25,26)
InChIKeySNTPIDBOWHDEGX-UHFFFAOYSA-N
XLogP3.29
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

Ethylhexyl triazone
CID 159201
Iscotrizinol
CID 9810816
Stk008107
CID 694929
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate
CID 7593228
Methyl 4-[({4-[bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}carbamoyl)amino]benzoate
CID 44515696
Diethyl 4,4'-[(6-methylpyrimidine-2,4-diyl)diimino]dibenzoate
CID 1858265
Methyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 16810774
Ethyl 4-[[6-(4-ethoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 24070578
Ethyl 4-[(2,4-diamino-7,8-dihydropteridin-6-yl)methylamino]benzoate
CID 273235
Benzoic acid, 4-((2-(3-fluorophenyl)-6-methyl-4-pyrimidinyl)amino)-, ethyl ester
CID 3043888
Ethyl 4-((6-methyl-2-morpholinopyrimidin-4-yl)amino)benzoate
CID 659609

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate?
The IUPAC name of ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate (CID 4796444) is ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate is CCOC(=O)c1ccc(NCc2nc(N)nc(Nc3ccccc3C)n2)cc1.
What is the InChIKey of ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate?
The InChIKey is SNTPIDBOWHDEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-28-18(27)14-8-10-15(11-9-14)22-12-17-24-19(21)26-20(25-17)23-16-7-5-4-6-13(16)2/h4-11,22H,3,12H2,1-2H3,(H3,21,23,24,25,26).
What are the key properties of ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate?
ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate has a molecular weight of 378.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate is sourced from PubChem (CID 4796444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).