4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

C18H26N6O2 — CID 38404192

IUPAC4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)16-21-14(26-22-16)6-4-7-15(25)23-10-12-24(13-11-23)17-19-8-5-9-20-17/h5,8-9H,4,6-7,10-13H2,1-3H3
InChIKeyFVPXPMXTJDAVHJ-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.83
Rot. Bonds5

About 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 38404192) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID38404192
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)16-21-14(26-22-16)6-4-7-15(25)23-10-12-24(13-11-23)17-19-8-5-9-20-17/h5,8-9H,4,6-7,10-13H2,1-3H3
InChIKeyFVPXPMXTJDAVHJ-UHFFFAOYSA-N
XLogP1.83
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (CID 38404192) is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is CC(C)(C)c1noc(CCCC(=O)N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is FVPXPMXTJDAVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-18(2,3)16-21-14(26-22-16)6-4-7-15(25)23-10-12-24(13-11-23)17-19-8-5-9-20-17/h5,8-9H,4,6-7,10-13H2,1-3H3.
What are the key properties of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 358.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 38404192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).