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

C20H21N5O3 — CID 112954306

IUPACmethyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(NCCc3cccc(OC)c3)n2)c1
InChIInChI=1S/C20H21N5O3/c1-27-17-8-3-5-14(11-17)9-10-21-20-24-18(13-22-25-20)23-16-7-4-6-15(12-16)19(26)28-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,23,24,25)
InChIKeyZJYVJJMKLQZWGW-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.07
Rot. Bonds8

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

methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112954306) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112954306
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namemethyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(NCCc3cccc(OC)c3)n2)c1
InChIInChI=1S/C20H21N5O3/c1-27-17-8-3-5-14(11-17)9-10-21-20-24-18(13-22-25-20)23-16-7-4-6-15(12-16)19(26)28-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,23,24,25)
InChIKeyZJYVJJMKLQZWGW-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112961089
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961152
1-[3-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112956086
5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954282
methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112861659
methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112953044
methyl 3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956448
5-N-(2,6-diethylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954270
methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952735
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954294
5-N-(1,3-benzodioxol-5-yl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954312

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate (CID 112954306) is methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnnc(NCCc3cccc(OC)c3)n2)c1.
What is the InChIKey of methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is ZJYVJJMKLQZWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-27-17-8-3-5-14(11-17)9-10-21-20-24-18(13-22-25-20)23-16-7-4-6-15(12-16)19(26)28-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,23,24,25).
What are the key properties of methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112954306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).