ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

C17H28ClN7O3 — CID 17387816

IUPACethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(Cl)nc(NCCN3CCOCC3)n2)CC1
InChIInChI=1S/C17H28ClN7O3/c1-2-28-17(26)25-6-3-13(4-7-25)20-16-22-14(18)21-15(23-16)19-5-8-24-9-11-27-12-10-24/h13H,2-12H2,1H3,(H2,19,20,21,22,23)
InChIKeyJWMCKPVKGHMCQL-UHFFFAOYSA-N
MW413.91 g/mol
LogP1.30
Rot. Bonds7

About ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 17387816) has the molecular formula C17H28ClN7O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
PubChem CID17387816
Molecular FormulaC17H28ClN7O3
Molecular Weight413.91 g/mol
Exact Mass413.19
IUPAC Nameethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(Cl)nc(NCCN3CCOCC3)n2)CC1
InChIInChI=1S/C17H28ClN7O3/c1-2-28-17(26)25-6-3-13(4-7-25)20-16-22-14(18)21-15(23-16)19-5-8-24-9-11-27-12-10-24/h13H,2-12H2,1H3,(H2,19,20,21,22,23)
InChIKeyJWMCKPVKGHMCQL-UHFFFAOYSA-N
XLogP1.30
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (CID 17387816) is ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(Cl)nc(NCCN3CCOCC3)n2)CC1.
What is the InChIKey of ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is JWMCKPVKGHMCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN7O3/c1-2-28-17(26)25-6-3-13(4-7-25)20-16-22-14(18)21-15(23-16)19-5-8-24-9-11-27-12-10-24/h13H,2-12H2,1H3,(H2,19,20,21,22,23).
What are the key properties of ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 413.91 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 17387816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).