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

C18H18N6O2 — CID 112952603

IUPACethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(NCc3ccncc3)n2)cc1
InChIInChI=1S/C18H18N6O2/c1-2-26-17(25)14-3-5-15(6-4-14)22-18-23-16(12-21-24-18)20-11-13-7-9-19-10-8-13/h3-10,12H,2,11H2,1H3,(H2,20,22,23,24)
InChIKeyXFAWUOYMGYGMID-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.80
Rot. Bonds7

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

ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112952603) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112952603
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Nameethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(NCc3ccncc3)n2)cc1
InChIInChI=1S/C18H18N6O2/c1-2-26-17(25)14-3-5-15(6-4-14)22-18-23-16(12-21-24-18)20-11-13-7-9-19-10-8-13/h3-10,12H,2,11H2,1H3,(H2,20,22,23,24)
InChIKeyXFAWUOYMGYGMID-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 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112943452
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952544
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952775
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112959106
ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964541
ethyl 4-[[5-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112954205
ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128
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-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112952603) is ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nncc(NCc3ccncc3)n2)cc1.
What is the InChIKey of ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is XFAWUOYMGYGMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-2-26-17(25)14-3-5-15(6-4-14)22-18-23-16(12-21-24-18)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 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-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 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112952603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).