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

C16H19ClN6O2 — CID 112946081

IUPACmethyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cnnc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C16H19ClN6O2/c1-22-5-7-23(8-6-22)16-20-14(10-18-21-16)19-13-9-11(15(24)25-2)3-4-12(13)17/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,21)
InChIKeyZUZGMIZTKVMCRQ-UHFFFAOYSA-N
MW362.82 g/mol
LogP1.81
Rot. Bonds4

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

methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112946081) has the molecular formula C16H19ClN6O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112946081
Molecular FormulaC16H19ClN6O2
Molecular Weight362.82 g/mol
Exact Mass362.13
IUPAC Namemethyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cnnc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C16H19ClN6O2/c1-22-5-7-23(8-6-22)16-20-14(10-18-21-16)19-13-9-11(15(24)25-2)3-4-12(13)17/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,21)
InChIKeyZUZGMIZTKVMCRQ-UHFFFAOYSA-N
XLogP1.81
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112886627
N-(5-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946051
methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate
CID 112942135
methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962997
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946068
methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952737
ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957164
methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964585
methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109112030
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946107
N-(2-bromophenyl)-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946094
methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112947469

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate (CID 112946081) is methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2cnnc(N3CCN(C)CC3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is ZUZGMIZTKVMCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O2/c1-22-5-7-23(8-6-22)16-20-14(10-18-21-16)19-13-9-11(15(24)25-2)3-4-12(13)17/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 362.82 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112946081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).