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

C15H27N7O2 — CID 112945459

IUPACethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(NCCCN(C)C)n2)CC1
InChIInChI=1S/C15H27N7O2/c1-4-24-15(23)22-10-8-21(9-11-22)14-18-13(12-17-19-14)16-6-5-7-20(2)3/h12H,4-11H2,1-3H3,(H,16,18,19)
InChIKeyBOIRBPRFZOJYLO-UHFFFAOYSA-N
MW337.43 g/mol
LogP0.51
Rot. Bonds7

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

ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate (PubChem CID 112945459) has the molecular formula C15H27N7O2 and a molecular weight of 337.43 g/mol. Its IUPAC name is ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
PubChem CID112945459
Molecular FormulaC15H27N7O2
Molecular Weight337.43 g/mol
Exact Mass337.22
IUPAC Nameethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(NCCCN(C)C)n2)CC1
InChIInChI=1S/C15H27N7O2/c1-4-24-15(23)22-10-8-21(9-11-22)14-18-13(12-17-19-14)16-6-5-7-20(2)3/h12H,4-11H2,1-3H3,(H,16,18,19)
InChIKeyBOIRBPRFZOJYLO-UHFFFAOYSA-N
XLogP0.51
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112952493
ethyl 4-[4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112887005
1-[4-[5-(propylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112938312
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112945449
ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957153
ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957164
4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112944713
ethyl 4-[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870224
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
1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112939499

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate (CID 112945459) is ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nncc(NCCCN(C)C)n2)CC1.
What is the InChIKey of ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The InChIKey is BOIRBPRFZOJYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O2/c1-4-24-15(23)22-10-8-21(9-11-22)14-18-13(12-17-19-14)16-6-5-7-20(2)3/h12H,4-11H2,1-3H3,(H,16,18,19).
What are the key properties of ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate has a molecular weight of 337.43 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112945459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).