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

C18H18N6O2 — CID 112952775

IUPACethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnnc(NCc2ccncc2)n1
InChIInChI=1S/C18H18N6O2/c1-2-26-17(25)14-5-3-4-6-15(14)22-16-12-21-24-18(23-16)20-11-13-7-9-19-10-8-13/h3-10,12H,2,11H2,1H3,(H2,20,22,23,24)
InChIKeyDEISTJJQEDQVEO-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.80
Rot. Bonds7

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

ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112952775) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112952775
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Nameethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnnc(NCc2ccncc2)n1
InChIInChI=1S/C18H18N6O2/c1-2-26-17(25)14-5-3-4-6-15(14)22-16-12-21-24-18(23-16)20-11-13-7-9-19-10-8-13/h3-10,12H,2,11H2,1H3,(H2,20,22,23,24)
InChIKeyDEISTJJQEDQVEO-UHFFFAOYSA-N
XLogP2.80
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112920021
methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112948823
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112969349
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963290
ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112952603
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-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112958536
ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962552
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112952775) is ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cnnc(NCc2ccncc2)n1.
What is the InChIKey of ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is DEISTJJQEDQVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-2-26-17(25)14-5-3-4-6-15(14)22-16-12-21-24-18(23-16)20-11-13-7-9-19-10-8-13/h3-10,12H,2,11H2,1H3,(H2,20,22,23,24).
What are the key properties of ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 350.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112952775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).