4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one

C20H20N4O3 — CID 154775619

IUPAC4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESO=C(Cn1c(-c2ncccn2)noc1=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H20N4O3/c25-17(16-9-7-15(8-10-16)14-5-2-1-3-6-14)13-24-19(23-27-20(24)26)18-21-11-4-12-22-18/h4,7-12,14H,1-3,5-6,13H2
InChIKeyUSUPNYMPSMEJBI-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.22
Rot. Bonds5

About 4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one

4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (PubChem CID 154775619) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
PubChem CID154775619
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESO=C(Cn1c(-c2ncccn2)noc1=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H20N4O3/c25-17(16-9-7-15(8-10-16)14-5-2-1-3-6-14)13-24-19(23-27-20(24)26)18-21-11-4-12-22-18/h4,7-12,14H,1-3,5-6,13H2
InChIKeyUSUPNYMPSMEJBI-UHFFFAOYSA-N
XLogP3.22
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (CID 154775619) is 4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is O=C(Cn1c(-c2ncccn2)noc1=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The InChIKey is USUPNYMPSMEJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-17(16-9-7-15(8-10-16)14-5-2-1-3-6-14)13-24-19(23-27-20(24)26)18-21-11-4-12-22-18/h4,7-12,14H,1-3,5-6,13H2.
What are the key properties of 4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one has a molecular weight of 364.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 154775619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).