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

C16H27N7O2 — CID 112945813

IUPACethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nncc(N3CCN(C)CC3)n2)CC1
InChIInChI=1S/C16H27N7O2/c1-3-25-16(24)23-6-4-13(5-7-23)18-15-19-14(12-17-20-15)22-10-8-21(2)9-11-22/h12-13H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyNGNYORQCLCIQPF-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.66
Rot. Bonds4

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

ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 112945813) has the molecular formula C16H27N7O2 and a molecular weight of 349.44 g/mol. Its IUPAC name is ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
PubChem CID112945813
Molecular FormulaC16H27N7O2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC Nameethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nncc(N3CCN(C)CC3)n2)CC1
InChIInChI=1S/C16H27N7O2/c1-3-25-16(24)23-6-4-13(5-7-23)18-15-19-14(12-17-20-15)22-10-8-21(2)9-11-22/h12-13H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyNGNYORQCLCIQPF-UHFFFAOYSA-N
XLogP0.66
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 4-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112942609
ethyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112939342
ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956946
ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112940126
ethyl 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957031
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112943340
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate
CID 112956940
1-[4-[3-(cyclohexylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112942384
ethyl 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate
CID 114448111
ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956941
ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957025
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112914510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (CID 112945813) is ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nncc(N3CCN(C)CC3)n2)CC1.
What is the InChIKey of ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is NGNYORQCLCIQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O2/c1-3-25-16(24)23-6-4-13(5-7-23)18-15-19-14(12-17-20-15)22-10-8-21(2)9-11-22/h12-13H,3-11H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112945813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).