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

C20H21N5O3 — CID 112951285

IUPACethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cnnc(NCc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C20H21N5O3/c1-3-28-19(26)15-6-8-16(9-7-15)23-18-13-22-25-20(24-18)21-12-14-4-10-17(27-2)11-5-14/h4-11,13H,3,12H2,1-2H3,(H2,21,23,24,25)
InChIKeyPSLIRCFBWMEDHL-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.41
Rot. Bonds8

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

ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112951285) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112951285
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Nameethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cnnc(NCc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C20H21N5O3/c1-3-28-19(26)15-6-8-16(9-7-15)23-18-13-22-25-20(24-18)21-12-14-4-10-17(27-2)11-5-14/h4-11,13H,3,12H2,1-2H3,(H2,21,23,24,25)
InChIKeyPSLIRCFBWMEDHL-UHFFFAOYSA-N
XLogP3.41
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112959106
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112952603
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968026
methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956449
5-N-(4-ethoxyphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948809
ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939059
1-[3-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112951263
ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956434
ethyl 4-[[5-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112954205

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate (CID 112951285) is ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cnnc(NCc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is PSLIRCFBWMEDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-3-28-19(26)15-6-8-16(9-7-15)23-18-13-22-25-20(24-18)21-12-14-4-10-17(27-2)11-5-14/h4-11,13H,3,12H2,1-2H3,(H2,21,23,24,25).
What are the key properties of ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112951285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).