5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole

C12H16N4O — CID 124851765

IUPAC5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole
SMILESCCCC[C@H](C)c1nc(-c2ncccn2)no1
InChIInChI=1S/C12H16N4O/c1-3-4-6-9(2)12-15-11(16-17-12)10-13-7-5-8-14-10/h5,7-9H,3-4,6H2,1-2H3/t9-/m0/s1
InChIKeySWSUONDYMNEXRY-VIFPVBQESA-N
MW232.29 g/mol
LogP2.82
Rot. Bonds5

About 5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole

5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole (PubChem CID 124851765) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole
PubChem CID124851765
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole
SMILESCCCC[C@H](C)c1nc(-c2ncccn2)no1
InChIInChI=1S/C12H16N4O/c1-3-4-6-9(2)12-15-11(16-17-12)10-13-7-5-8-14-10/h5,7-9H,3-4,6H2,1-2H3/t9-/m0/s1
InChIKeySWSUONDYMNEXRY-VIFPVBQESA-N
XLogP2.82
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole (CID 124851765) is 5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole is CCCC[C@H](C)c1nc(-c2ncccn2)no1.
What is the InChIKey of 5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole?
The InChIKey is SWSUONDYMNEXRY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O/c1-3-4-6-9(2)12-15-11(16-17-12)10-13-7-5-8-14-10/h5,7-9H,3-4,6H2,1-2H3/t9-/m0/s1.
What are the key properties of 5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole?
5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole has a molecular weight of 232.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-hexan-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 124851765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).