methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate

C21H27N5O3 — CID 1307625

IUPACmethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H27N5O3/c1-28-18(27)16-8-10-17(11-9-16)29-21-23-19(25-12-4-2-5-13-25)22-20(24-21)26-14-6-3-7-15-26/h8-11H,2-7,12-15H2,1H3
InChIKeyLAYRGZWHMKRSIZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.43
Rot. Bonds5

About methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate

methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 1307625) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID1307625
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Namemethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H27N5O3/c1-28-18(27)16-8-10-17(11-9-16)29-21-23-19(25-12-4-2-5-13-25)22-20(24-21)26-14-6-3-7-15-26/h8-11H,2-7,12-15H2,1H3
InChIKeyLAYRGZWHMKRSIZ-UHFFFAOYSA-N
XLogP3.43
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate (CID 1307625) is methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate is COC(=O)c1ccc(Oc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is LAYRGZWHMKRSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-28-18(27)16-8-10-17(11-9-16)29-21-23-19(25-12-4-2-5-13-25)22-20(24-21)26-14-6-3-7-15-26/h8-11H,2-7,12-15H2,1H3.
What are the key properties of methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 397.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 1307625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).