3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

C17H25FN6O — CID 155798402

IUPAC3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1
InChIInChI=1S/C17H25FN6O/c1-11-14(18)15(21-16(19-11)17(3,4)5)24-8-6-23(7-9-24)10-13-20-12(2)25-22-13/h6-10H2,1-5H3
InChIKeySJFUQHXGRRZEBA-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.24
Rot. Bonds3

About 3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 155798402) has the molecular formula C17H25FN6O and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID155798402
Molecular FormulaC17H25FN6O
Molecular Weight348.43 g/mol
Exact Mass348.21
IUPAC Name3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1
InChIInChI=1S/C17H25FN6O/c1-11-14(18)15(21-16(19-11)17(3,4)5)24-8-6-23(7-9-24)10-13-20-12(2)25-22-13/h6-10H2,1-5H3
InChIKeySJFUQHXGRRZEBA-UHFFFAOYSA-N
XLogP2.24
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 155798402) is 3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1.
What is the InChIKey of 3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is SJFUQHXGRRZEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6O/c1-11-14(18)15(21-16(19-11)17(3,4)5)24-8-6-23(7-9-24)10-13-20-12(2)25-22-13/h6-10H2,1-5H3.
What are the key properties of 3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 348.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 155798402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).