ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate

C13H16N4O3 — CID 79475145

IUPACethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCCOC(=O)C(c1nc(-c2ncccn2)no1)C(C)C
InChIInChI=1S/C13H16N4O3/c1-4-19-13(18)9(8(2)3)12-16-11(17-20-12)10-14-6-5-7-15-10/h5-9H,4H2,1-3H3
InChIKeyDASCBGNFEJWKOC-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.83
Rot. Bonds5

About ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate

ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate (PubChem CID 79475145) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate
PubChem CID79475145
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCCOC(=O)C(c1nc(-c2ncccn2)no1)C(C)C
InChIInChI=1S/C13H16N4O3/c1-4-19-13(18)9(8(2)3)12-16-11(17-20-12)10-14-6-5-7-15-10/h5-9H,4H2,1-3H3
InChIKeyDASCBGNFEJWKOC-UHFFFAOYSA-N
XLogP1.83
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344584
ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate
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ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 104798263
ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
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ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481673
2-methyl-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43622133
ethyl 3-methyl-2-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 116808604
ethyl 2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
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ethyl 3-methyl-2-quinolin-7-ylbutanoate
CID 81224996
ethyl 3-methyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620100
ethyl 2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79719784
ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79474278

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate (CID 79475145) is ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate is CCOC(=O)C(c1nc(-c2ncccn2)no1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The InChIKey is DASCBGNFEJWKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-4-19-13(18)9(8(2)3)12-16-11(17-20-12)10-14-6-5-7-15-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate has a molecular weight of 276.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate is sourced from PubChem (CID 79475145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).