ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate

C18H24N6O2 — CID 112956941

IUPACethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nncc(Nc3ccccc3C)n2)CC1
InChIInChI=1S/C18H24N6O2/c1-3-26-18(25)24-10-8-14(9-11-24)20-17-22-16(12-19-23-17)21-15-7-5-4-6-13(15)2/h4-7,12,14H,3,8-11H2,1-2H3,(H2,20,21,22,23)
InChIKeyHZJSKUUJIOTSFX-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.96
Rot. Bonds5

About ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate

ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 112956941) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
PubChem CID112956941
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Nameethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nncc(Nc3ccccc3C)n2)CC1
InChIInChI=1S/C18H24N6O2/c1-3-26-18(25)24-10-8-14(9-11-24)20-17-22-16(12-19-23-17)21-15-7-5-4-6-13(15)2/h4-7,12,14H,3,8-11H2,1-2H3,(H2,20,21,22,23)
InChIKeyHZJSKUUJIOTSFX-UHFFFAOYSA-N
XLogP2.96
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate
CID 112956940
ethyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112939342
ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956979
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112943340
ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112952020
ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112956888
ethyl 4-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112942609
ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112945813
ethyl 4-[6-(2-methylanilino)pyridazine-3-carbonyl]piperazine-1-carboxylate
CID 109123868
ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956946
ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112875223
3-N-cyclopropyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939384

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (CID 112956941) is ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nncc(Nc3ccccc3C)n2)CC1.
What is the InChIKey of ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is HZJSKUUJIOTSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-3-26-18(25)24-10-8-14(9-11-24)20-17-22-16(12-19-23-17)21-15-7-5-4-6-13(15)2/h4-7,12,14H,3,8-11H2,1-2H3,(H2,20,21,22,23).
What are the key properties of ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112956941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).