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

C18H22N6O3 — CID 112946991

IUPACethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nncc(N2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C18H22N6O3/c1-3-27-17(26)14-6-4-5-7-15(14)20-18-21-16(12-19-22-18)24-10-8-23(9-11-24)13(2)25/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyILUKAGDLTMQYQY-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.46
Rot. Bonds5

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

ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112946991) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112946991
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Nameethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nncc(N2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C18H22N6O3/c1-3-27-17(26)14-6-4-5-7-15(14)20-18-21-16(12-19-22-18)24-10-8-23(9-11-24)13(2)25/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyILUKAGDLTMQYQY-UHFFFAOYSA-N
XLogP1.46
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957025
1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946921
1-[4-[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946947
methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112942696
ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957041
1-[4-[3-(2,3-dichloroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946987
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112888365
ethyl 4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957089
1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946996
1-[4-[3-(2,6-dichloroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946986
ethyl 2-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938878

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate (CID 112946991) is ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nncc(N2CCN(C(C)=O)CC2)n1.
What is the InChIKey of ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is ILUKAGDLTMQYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-3-27-17(26)14-6-4-5-7-15(14)20-18-21-16(12-19-22-18)24-10-8-23(9-11-24)13(2)25/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112946991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).