3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

C15H20N6O2 — CID 72845881

IUPAC3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESc1cnc(N2CCN(Cc3nc(C4CCOC4)no3)CC2)nc1
InChIInChI=1S/C15H20N6O2/c1-3-16-15(17-4-1)21-7-5-20(6-8-21)10-13-18-14(19-23-13)12-2-9-22-11-12/h1,3-4,12H,2,5-11H2
InChIKeyBHZJUECECMNACV-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.69
Rot. Bonds4

About 3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 72845881) has the molecular formula C15H20N6O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID72845881
Molecular FormulaC15H20N6O2
Molecular Weight316.36 g/mol
Exact Mass316.16
IUPAC Name3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESc1cnc(N2CCN(Cc3nc(C4CCOC4)no3)CC2)nc1
InChIInChI=1S/C15H20N6O2/c1-3-16-15(17-4-1)21-7-5-20(6-8-21)10-13-18-14(19-23-13)12-2-9-22-11-12/h1,3-4,12H,2,5-11H2
InChIKeyBHZJUECECMNACV-UHFFFAOYSA-N
XLogP0.69
TPSA80.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]methanamine
CID 56711897
1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}methanamine
CID 70788319
N-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpyrimidin-2-amine
CID 71980282
N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpyrimidin-2-amine
CID 72846992
US11352339, Example 64
CID 130468607
1-((3S,4S)-3-(3-Methyl-1,2,4-oxadiazol-5-YL)-4-{[4-(2-pyrimidinyl)piperazino]carbonyl}tetrahydro-1H-pyrrol-1-YL)-1-ethanone
CID 91923290
5-Tert-butyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 56812882
4-N-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 97319371
5-Fluoro-2-[(1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)oxy]pyrimidine
CID 139028776
1-(2,6-Dimethylmorpholin-4-yl)-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 49745599
3-[5-(1-Pyrimidin-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
CID 130468608
3-Methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 18146923

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (CID 72845881) is 3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is c1cnc(N2CCN(Cc3nc(C4CCOC4)no3)CC2)nc1.
What is the InChIKey of 3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is BHZJUECECMNACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-3-16-15(17-4-1)21-7-5-20(6-8-21)10-13-18-14(19-23-13)12-2-9-22-11-12/h1,3-4,12H,2,5-11H2.
What are the key properties of 3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 316.36 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 72845881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).