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

C19H19N5O2 — CID 112963430

IUPACmethyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C19H19N5O2/c1-12-8-9-14(10-13(12)2)21-19-23-17(11-20-24-19)22-16-7-5-4-6-15(16)18(25)26-3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyINZXXGDLGFCEDG-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.76
Rot. Bonds5

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

methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112963430) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112963430
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Namemethyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C19H19N5O2/c1-12-8-9-14(10-13(12)2)21-19-23-17(11-20-24-19)22-16-7-5-4-6-15(16)18(25)26-3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyINZXXGDLGFCEDG-UHFFFAOYSA-N
XLogP3.76
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[3-(3,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963601
methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967408
methyl 2-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962994
methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968274
methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968627
5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963400
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
5-N-(2,3-dimethylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963388
methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964582
methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968619
3-N-(3,4-dimethylphenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963417
2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112963464

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112963430) is methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cnnc(Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is INZXXGDLGFCEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12-8-9-14(10-13(12)2)21-19-23-17(11-20-24-19)22-16-7-5-4-6-15(16)18(25)26-3/h4-11H,1-3H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112963430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).