[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone

C20H21N5O2 — CID 90642014

IUPAC[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCc1ccccc1-c1noc(CC2CCCN(C(=O)c3ncccn3)C2)n1
InChIInChI=1S/C20H21N5O2/c1-14-6-2-3-8-16(14)18-23-17(27-24-18)12-15-7-4-11-25(13-15)20(26)19-21-9-5-10-22-19/h2-3,5-6,8-10,15H,4,7,11-13H2,1H3
InChIKeyZQYONCLVHXUCNZ-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.93
Rot. Bonds4

About [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone

[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 90642014) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID90642014
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCc1ccccc1-c1noc(CC2CCCN(C(=O)c3ncccn3)C2)n1
InChIInChI=1S/C20H21N5O2/c1-14-6-2-3-8-16(14)18-23-17(27-24-18)12-15-7-4-11-25(13-15)20(26)19-21-9-5-10-22-19/h2-3,5-6,8-10,15H,4,7,11-13H2,1H3
InChIKeyZQYONCLVHXUCNZ-UHFFFAOYSA-N
XLogP2.93
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone (CID 90642014) is [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone is Cc1ccccc1-c1noc(CC2CCCN(C(=O)c3ncccn3)C2)n1.
What is the InChIKey of [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is ZQYONCLVHXUCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14-6-2-3-8-16(14)18-23-17(27-24-18)12-15-7-4-11-25(13-15)20(26)19-21-9-5-10-22-19/h2-3,5-6,8-10,15H,4,7,11-13H2,1H3.
What are the key properties of [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 363.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 90642014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).