3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

C20H32N6O — CID 37255919

IUPAC3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1cc(N2CCN([C@@H](C)c3nc(C(C)(C)C)no3)CC2)nc(C(C)C)n1
InChIInChI=1S/C20H32N6O/c1-13(2)17-21-14(3)12-16(22-17)26-10-8-25(9-11-26)15(4)18-23-19(24-27-18)20(5,6)7/h12-13,15H,8-11H2,1-7H3/t15-/m0/s1
InChIKeyXXBNQRCVFRIADT-HNNXBMFYSA-N
MW372.52 g/mol
LogP3.47
Rot. Bonds4

About 3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 37255919) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID37255919
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1cc(N2CCN([C@@H](C)c3nc(C(C)(C)C)no3)CC2)nc(C(C)C)n1
InChIInChI=1S/C20H32N6O/c1-13(2)17-21-14(3)12-16(22-17)26-10-8-25(9-11-26)15(4)18-23-19(24-27-18)20(5,6)7/h12-13,15H,8-11H2,1-7H3/t15-/m0/s1
InChIKeyXXBNQRCVFRIADT-HNNXBMFYSA-N
XLogP3.47
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 37255919) is 3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is Cc1cc(N2CCN([C@@H](C)c3nc(C(C)(C)C)no3)CC2)nc(C(C)C)n1.
What is the InChIKey of 3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is XXBNQRCVFRIADT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H32N6O/c1-13(2)17-21-14(3)12-16(22-17)26-10-8-25(9-11-26)15(4)18-23-19(24-27-18)20(5,6)7/h12-13,15H,8-11H2,1-7H3/t15-/m0/s1.
What are the key properties of 3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 372.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(1S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 37255919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).