3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one

C11H12N4O2 — CID 115531354

IUPAC3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(C)C(=O)Cc1nc(-c2ccncn2)no1
InChIInChI=1S/C11H12N4O2/c1-7(2)9(16)5-10-14-11(15-17-10)8-3-4-12-6-13-8/h3-4,6-7H,5H2,1-2H3
InChIKeyBDCYGFTWKPNCGA-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.29
Rot. Bonds4

About 3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one

3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one (PubChem CID 115531354) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one
PubChem CID115531354
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(C)C(=O)Cc1nc(-c2ccncn2)no1
InChIInChI=1S/C11H12N4O2/c1-7(2)9(16)5-10-14-11(15-17-10)8-3-4-12-6-13-8/h3-4,6-7H,5H2,1-2H3
InChIKeyBDCYGFTWKPNCGA-UHFFFAOYSA-N
XLogP1.29
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 115531350
3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63345340
ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate
CID 53206373
N-propyl-4-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 115531438
2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-3-amine
CID 115531419
1-phenyl-2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 115528982
(2S)-2-amino-2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)ethanol
CID 104915904
3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 104790942
4-methyl-N-[2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 115528705
3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344890
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915735
2-methyl-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)phenol
CID 137012864

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one (CID 115531354) is 3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one is CC(C)C(=O)Cc1nc(-c2ccncn2)no1.
What is the InChIKey of 3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The InChIKey is BDCYGFTWKPNCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7(2)9(16)5-10-14-11(15-17-10)8-3-4-12-6-13-8/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one has a molecular weight of 232.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one is sourced from PubChem (CID 115531354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).