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

C20H20ClN5O2 — CID 112964585

IUPACmethyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCc1cccc(C)c1Nc1nncc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C20H20ClN5O2/c1-4-13-7-5-6-12(2)18(13)25-20-24-17(11-22-26-20)23-16-10-14(19(27)28-3)8-9-15(16)21/h5-11H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyGZFGSOHUVBGWNC-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.67
Rot. Bonds6

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

methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112964585) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112964585
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Namemethyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCc1cccc(C)c1Nc1nncc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C20H20ClN5O2/c1-4-13-7-5-6-12(2)18(13)25-20-24-17(11-22-26-20)23-16-10-14(19(27)28-3)8-9-15(16)21/h5-11H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyGZFGSOHUVBGWNC-UHFFFAOYSA-N
XLogP4.67
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964582
methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962997
3-N-(2-ethyl-6-methylphenyl)-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961752
methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952737
ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964541
methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112947469
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679
3-N-(2-ethyl-6-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964152
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964565
methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112928934
5-N-(2-ethyl-6-methylphenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964508
3-N-(2-ethyl-6-methylphenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943386

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112964585) is methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is CCc1cccc(C)c1Nc1nncc(Nc2cc(C(=O)OC)ccc2Cl)n1.
What is the InChIKey of methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is GZFGSOHUVBGWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-4-13-7-5-6-12(2)18(13)25-20-24-17(11-22-26-20)23-16-10-14(19(27)28-3)8-9-15(16)21/h5-11H,4H2,1-3H3,(H2,23,24,25,26).
What are the key properties of methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 397.87 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112964585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).