3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole

C16H16N4O2 — CID 97100412

IUPAC3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCCO[C@@H](C)c1noc(-c2cnc(-c3ccccc3)nc2)n1
InChIInChI=1S/C16H16N4O2/c1-3-21-11(2)14-19-16(22-20-14)13-9-17-15(18-10-13)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyNQLLHDPFEIENOA-NSHDSACASA-N
MW296.33 g/mol
LogP3.29
Rot. Bonds5

About 3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole

3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole (PubChem CID 97100412) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole
PubChem CID97100412
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCCO[C@@H](C)c1noc(-c2cnc(-c3ccccc3)nc2)n1
InChIInChI=1S/C16H16N4O2/c1-3-21-11(2)14-19-16(22-20-14)13-9-17-15(18-10-13)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyNQLLHDPFEIENOA-NSHDSACASA-N
XLogP3.29
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 64539022
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106525481
1-(5-phenyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 14024498
5-(2,3-dihydro-1H-indol-5-yl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole
CID 64539406
1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethanol
CID 75481811
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 64540039
3-(1-ethoxyethyl)-5-(1-pyridin-2-ylsulfanylethyl)-1,2,4-oxadiazole
CID 71917714
3-(1-ethoxyethyl)-5-(1-phenylcyclobutyl)-1,2,4-oxadiazole
CID 71924866
[3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116703177
5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 71995955
3-[(1R)-1-ethoxyethyl]-5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 95770468
3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 122508290

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole (CID 97100412) is 3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole is CCO[C@@H](C)c1noc(-c2cnc(-c3ccccc3)nc2)n1.
What is the InChIKey of 3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole?
The InChIKey is NQLLHDPFEIENOA-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N4O2/c1-3-21-11(2)14-19-16(22-20-14)13-9-17-15(18-10-13)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole?
3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole has a molecular weight of 296.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-ethoxyethyl]-5-(2-phenylpyrimidin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 97100412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).