ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

C18H22N6O4 — CID 112957164

IUPACethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(Nc3ccc(C(=O)OC)cc3)n2)CC1
InChIInChI=1S/C18H22N6O4/c1-3-28-18(26)24-10-8-23(9-11-24)17-21-15(12-19-22-17)20-14-6-4-13(5-7-14)16(25)27-2/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyHDXKFWWOWSUXNV-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.68
Rot. Bonds5

About ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (PubChem CID 112957164) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
PubChem CID112957164
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Nameethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(Nc3ccc(C(=O)OC)cc3)n2)CC1
InChIInChI=1S/C18H22N6O4/c1-3-28-18(26)24-10-8-23(9-11-24)17-21-15(12-19-22-17)20-14-6-4-13(5-7-14)16(25)27-2/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyHDXKFWWOWSUXNV-UHFFFAOYSA-N
XLogP1.68
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957157
ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957184
ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957153
ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112952493
methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
CID 112960765
1-[4-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]phenyl]ethanone
CID 112942131
ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112945459
N-[4-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112946430
methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate
CID 112942135
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955716

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (CID 112957164) is ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nncc(Nc3ccc(C(=O)OC)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The InChIKey is HDXKFWWOWSUXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-3-28-18(26)24-10-8-23(9-11-24)17-21-15(12-19-22-17)20-14-6-4-13(5-7-14)16(25)27-2/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112957164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).