[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

C17H23N5O3 — CID 55998713

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCC(C)Cc1noc(COC(=O)C2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C17H23N5O3/c1-12(2)10-14-20-15(25-21-14)11-24-16(23)13-4-8-22(9-5-13)17-18-6-3-7-19-17/h3,6-7,12-13H,4-5,8-11H2,1-2H3
InChIKeyCERASGLMIGOVAW-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.02
Rot. Bonds6

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55998713) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55998713
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCC(C)Cc1noc(COC(=O)C2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C17H23N5O3/c1-12(2)10-14-20-15(25-21-14)11-24-16(23)13-4-8-22(9-5-13)17-18-6-3-7-19-17/h3,6-7,12-13H,4-5,8-11H2,1-2H3
InChIKeyCERASGLMIGOVAW-UHFFFAOYSA-N
XLogP2.02
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55998713) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate is CC(C)Cc1noc(COC(=O)C2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is CERASGLMIGOVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-12(2)10-14-20-15(25-21-14)11-24-16(23)13-4-8-22(9-5-13)17-18-6-3-7-19-17/h3,6-7,12-13H,4-5,8-11H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55998713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).