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

C19H18ClN5O3 — CID 112968627

IUPACmethyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(Nc2cc(C)c(Cl)cc2OC)n1
InChIInChI=1S/C19H18ClN5O3/c1-11-8-15(16(27-2)9-13(11)20)23-19-24-17(10-21-25-19)22-14-7-5-4-6-12(14)18(26)28-3/h4-10H,1-3H3,(H2,22,23,24,25)
InChIKeyBCNKPZLMASMMDJ-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.12
Rot. Bonds6

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

methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112968627) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112968627
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Namemethyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(Nc2cc(C)c(Cl)cc2OC)n1
InChIInChI=1S/C19H18ClN5O3/c1-11-8-15(16(27-2)9-13(11)20)23-19-24-17(10-21-25-19)22-14-7-5-4-6-12(14)18(26)28-3/h4-10H,1-3H3,(H2,22,23,24,25)
InChIKeyBCNKPZLMASMMDJ-UHFFFAOYSA-N
XLogP4.12
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967183
methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968683
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967843
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
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963288
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
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950450
3-N-(2-chlorophenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965788
methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968619
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112968627) is methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cnnc(Nc2cc(C)c(Cl)cc2OC)n1.
What is the InChIKey of methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is BCNKPZLMASMMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-11-8-15(16(27-2)9-13(11)20)23-19-24-17(10-21-25-19)22-14-7-5-4-6-12(14)18(26)28-3/h4-10H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 399.84 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112968627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).