methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate

C20H21N5O2 — CID 112964582

IUPACmethyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCc1cccc(C)c1Nc1nncc(Nc2ccccc2C(=O)OC)n1
InChIInChI=1S/C20H21N5O2/c1-4-14-9-7-8-13(2)18(14)24-20-23-17(12-21-25-20)22-16-11-6-5-10-15(16)19(26)27-3/h5-12H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyAILHQNBXDBDDLO-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.02
Rot. Bonds6

About methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate

methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112964582) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112964582
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Namemethyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCc1cccc(C)c1Nc1nncc(Nc2ccccc2C(=O)OC)n1
InChIInChI=1S/C20H21N5O2/c1-4-14-9-7-8-13(2)18(14)24-20-23-17(12-21-25-20)22-16-11-6-5-10-15(16)19(26)27-3/h5-12H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyAILHQNBXDBDDLO-UHFFFAOYSA-N
XLogP4.02
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate with MolForge

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Related Compounds

3-N-(2-ethyl-6-methylphenyl)-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961752
methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964585
5-N-(2-ethyl-6-methylphenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964508
methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112948823
methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963430
methyl 2-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962994
methyl 2-[[3-(3,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963601
3-N-(2-ethyl-6-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964152
ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964541
methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967408
3-N-(2-ethyl-6-methylphenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943386
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112964582) is methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is CCc1cccc(C)c1Nc1nncc(Nc2ccccc2C(=O)OC)n1.
What is the InChIKey of methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is AILHQNBXDBDDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-4-14-9-7-8-13(2)18(14)24-20-23-17(12-21-25-20)22-16-11-6-5-10-15(16)19(26)27-3/h5-12H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112964582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).