5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole

C13H16N4O2 — CID 164642548

IUPAC5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole
SMILESCc1ccnc(-c2noc([C@@H]3CCC(C)(C)O3)n2)n1
InChIInChI=1S/C13H16N4O2/c1-8-5-7-14-10(15-8)11-16-12(19-17-11)9-4-6-13(2,3)18-9/h5,7,9H,4,6H2,1-3H3/t9-/m0/s1
InChIKeyMDHKYXGAULCSOT-VIFPVBQESA-N
MW260.30 g/mol
LogP2.47
Rot. Bonds2

About 5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole

5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole (PubChem CID 164642548) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole
PubChem CID164642548
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole
SMILESCc1ccnc(-c2noc([C@@H]3CCC(C)(C)O3)n2)n1
InChIInChI=1S/C13H16N4O2/c1-8-5-7-14-10(15-8)11-16-12(19-17-11)9-4-6-13(2,3)18-9/h5,7,9H,4,6H2,1-3H3/t9-/m0/s1
InChIKeyMDHKYXGAULCSOT-VIFPVBQESA-N
XLogP2.47
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole (CID 164642548) is 5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole is Cc1ccnc(-c2noc([C@@H]3CCC(C)(C)O3)n2)n1.
What is the InChIKey of 5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is MDHKYXGAULCSOT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-5-7-14-10(15-8)11-16-12(19-17-11)9-4-6-13(2,3)18-9/h5,7,9H,4,6H2,1-3H3/t9-/m0/s1.
What are the key properties of 5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole?
5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 260.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-5,5-dimethyloxolan-2-yl]-3-(4-methylpyrimidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 164642548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).