3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

C12H14N4O3 — CID 113329320

IUPAC3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCc1nccc(-c2noc(CC(C)CC(=O)O)n2)n1
InChIInChI=1S/C12H14N4O3/c1-7(6-11(17)18)5-10-15-12(16-19-10)9-3-4-13-8(2)14-9/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyRQADWUMJXUQHGJ-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.49
Rot. Bonds5

About 3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 113329320) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID113329320
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCc1nccc(-c2noc(CC(C)CC(=O)O)n2)n1
InChIInChI=1S/C12H14N4O3/c1-7(6-11(17)18)5-10-15-12(16-19-10)9-3-4-13-8(2)14-9/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyRQADWUMJXUQHGJ-UHFFFAOYSA-N
XLogP1.49
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,1-difluoro-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 113329701
3,3-dimethyl-1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 115531401
1-cyclopropyl-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 113329705
1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 115531466
N-ethyl-3-methyl-1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115531504
2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 115529262
3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 136984595
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 81491827
4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 114329415
2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115529316
N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 113329287
1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 115531511

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 113329320) is 3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid is Cc1nccc(-c2noc(CC(C)CC(=O)O)n2)n1.
What is the InChIKey of 3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is RQADWUMJXUQHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7(6-11(17)18)5-10-15-12(16-19-10)9-3-4-13-8(2)14-9/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 113329320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).