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

C16H23FN6O — CID 139027068

IUPAC3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3ncnc(C(C)(C)C)c3F)CC2)no1
InChIInChI=1S/C16H23FN6O/c1-11-20-12(21-24-11)9-22-5-7-23(8-6-22)15-13(17)14(16(2,3)4)18-10-19-15/h10H,5-9H2,1-4H3
InChIKeyCYSTXEREGHPEFH-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.93
Rot. Bonds3

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

3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 139027068) has the molecular formula C16H23FN6O and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID139027068
Molecular FormulaC16H23FN6O
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3ncnc(C(C)(C)C)c3F)CC2)no1
InChIInChI=1S/C16H23FN6O/c1-11-20-12(21-24-11)9-22-5-7-23(8-6-22)15-13(17)14(16(2,3)4)18-10-19-15/h10H,5-9H2,1-4H3
InChIKeyCYSTXEREGHPEFH-UHFFFAOYSA-N
XLogP1.93
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 139027068) is 3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CN2CCN(c3ncnc(C(C)(C)C)c3F)CC2)no1.
What is the InChIKey of 3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is CYSTXEREGHPEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN6O/c1-11-20-12(21-24-11)9-22-5-7-23(8-6-22)15-13(17)14(16(2,3)4)18-10-19-15/h10H,5-9H2,1-4H3.
What are the key properties of 3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 334.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 139027068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).