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

C20H21N5O2 — CID 112963290

IUPACethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnnc(Nc2cc(C)ccc2C)n1
InChIInChI=1S/C20H21N5O2/c1-4-27-19(26)15-7-5-6-8-16(15)22-18-12-21-25-20(24-18)23-17-11-13(2)9-10-14(17)3/h5-12H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyMMTAMDMJFDIVIB-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.15
Rot. Bonds6

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

ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112963290) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112963290
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Nameethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnnc(Nc2cc(C)ccc2C)n1
InChIInChI=1S/C20H21N5O2/c1-4-27-19(26)15-7-5-6-8-16(15)22-18-12-21-25-20(24-18)23-17-11-13(2)9-10-14(17)3/h5-12H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyMMTAMDMJFDIVIB-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962994
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-[[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-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968684
ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964819
ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112958536
ethyl 2-[[5-(1-phenylethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112949030
ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952775
ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266672
methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112963290) is ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cnnc(Nc2cc(C)ccc2C)n1.
What is the InChIKey of ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is MMTAMDMJFDIVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-4-27-19(26)15-7-5-6-8-16(15)22-18-12-21-25-20(24-18)23-17-11-13(2)9-10-14(17)3/h5-12H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112963290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).