3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole

C18H20N6O3 — CID 46342156

IUPAC3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(N3CCN(c4ncccn4)CC3)n2)cc1OC
InChIInChI=1S/C18H20N6O3/c1-25-14-5-4-13(12-15(14)26-2)16-21-18(27-22-16)24-10-8-23(9-11-24)17-19-6-3-7-20-17/h3-7,12H,8-11H2,1-2H3
InChIKeyWIKUOIIHRHWBMR-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.87
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole

3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole (PubChem CID 46342156) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole
PubChem CID46342156
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(N3CCN(c4ncccn4)CC3)n2)cc1OC
InChIInChI=1S/C18H20N6O3/c1-25-14-5-4-13(12-15(14)26-2)16-21-18(27-22-16)24-10-8-23(9-11-24)17-19-6-3-7-20-17/h3-7,12H,8-11H2,1-2H3
InChIKeyWIKUOIIHRHWBMR-UHFFFAOYSA-N
XLogP1.87
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole (CID 46342156) is 3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole is COc1ccc(-c2noc(N3CCN(c4ncccn4)CC3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole?
The InChIKey is WIKUOIIHRHWBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-25-14-5-4-13(12-15(14)26-2)16-21-18(27-22-16)24-10-8-23(9-11-24)17-19-6-3-7-20-17/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole has a molecular weight of 368.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 46342156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).