ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate

C9H8N4O3 — CID 53206373

IUPACethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccncn2)no1
InChIInChI=1S/C9H8N4O3/c1-2-15-9(14)8-12-7(13-16-8)6-3-4-10-5-11-6/h3-5H,2H2,1H3
InChIKeySCTNSOBIKZHQMI-UHFFFAOYSA-N
MW220.19 g/mol
LogP0.70
Rot. Bonds3

About ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate

ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate (PubChem CID 53206373) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate
PubChem CID53206373
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Nameethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccncn2)no1
InChIInChI=1S/C9H8N4O3/c1-2-15-9(14)8-12-7(13-16-8)6-3-4-10-5-11-6/h3-5H,2H2,1H3
InChIKeySCTNSOBIKZHQMI-UHFFFAOYSA-N
XLogP0.70
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one
CID 115531354
ethyl 3-(3-methylfuran-2-yl)-1,2,4-oxadiazole-5-carboxylate
CID 104798232
ethyl 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 57360994
2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-3-amine
CID 115531419
ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 55191222
2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 115528681
4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 115531350
(2S)-2-amino-2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)ethanol
CID 104915904
ethyl 3-(3,5-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 107917947
ethyl 3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 67454300
ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate
CID 81273600
ethyl 5-chloro-3-pyrimidin-4-yl-1H-pyrazole-4-carboxylate
CID 23055507

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate (CID 53206373) is ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccncn2)no1.
What is the InChIKey of ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is SCTNSOBIKZHQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-2-15-9(14)8-12-7(13-16-8)6-3-4-10-5-11-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 220.19 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 53206373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).