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

C21H23N5O2 — CID 112964541

IUPACethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(Nc3c(C)cccc3CC)n2)cc1
InChIInChI=1S/C21H23N5O2/c1-4-15-8-6-7-14(3)19(15)24-18-13-22-26-21(25-18)23-17-11-9-16(10-12-17)20(27)28-5-2/h6-13H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyPOLQDCGKRCDRTP-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.41
Rot. Bonds7

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

ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112964541) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112964541
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Nameethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(Nc3c(C)cccc3CC)n2)cc1
InChIInChI=1S/C21H23N5O2/c1-4-15-8-6-7-14(3)19(15)24-18-13-22-26-21(25-18)23-17-11-9-16(10-12-17)20(27)28-5-2/h6-13H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyPOLQDCGKRCDRTP-UHFFFAOYSA-N
XLogP4.41
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-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
3-N-(2-ethyl-6-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964152
ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
3-N-(3,5-dimethylphenyl)-5-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963563
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490
methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964585
methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964582
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964565
ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112952603
ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939059

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112964541) is ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nncc(Nc3c(C)cccc3CC)n2)cc1.
What is the InChIKey of ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is POLQDCGKRCDRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-4-15-8-6-7-14(3)19(15)24-18-13-22-26-21(25-18)23-17-11-9-16(10-12-17)20(27)28-5-2/h6-13H,4-5H2,1-3H3,(H2,23,24,25,26).
What are the key properties of ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 377.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112964541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).