ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate

C21H18N6O2 — CID 112969349

IUPACethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nncc(Nc2cccc3cccnc23)n1
InChIInChI=1S/C21H18N6O2/c1-2-29-20(28)15-9-3-4-10-16(15)25-21-26-18(13-23-27-21)24-17-11-5-7-14-8-6-12-22-19(14)17/h3-13H,2H2,1H3,(H2,24,25,26,27)
InChIKeyVIYGVZNOAIFTEB-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.08
Rot. Bonds6

About ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate

ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112969349) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112969349
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Nameethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nncc(Nc2cccc3cccnc23)n1
InChIInChI=1S/C21H18N6O2/c1-2-29-20(28)15-9-3-4-10-16(15)25-21-26-18(13-23-27-21)24-17-11-5-7-14-8-6-12-22-19(14)17/h3-13H,2H2,1H3,(H2,24,25,26,27)
InChIKeyVIYGVZNOAIFTEB-UHFFFAOYSA-N
XLogP4.08
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963290
ethyl 2-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938878
ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952775
ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968684
ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964819
ethyl 2-[[5-(1-phenylethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112949030
3-N-(2-propan-2-yloxyphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112967833
3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112964734

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112969349) is ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nncc(Nc2cccc3cccnc23)n1.
What is the InChIKey of ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is VIYGVZNOAIFTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-2-29-20(28)15-9-3-4-10-16(15)25-21-26-18(13-23-27-21)24-17-11-5-7-14-8-6-12-22-19(14)17/h3-13H,2H2,1H3,(H2,24,25,26,27).
What are the key properties of ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 386.42 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112969349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).