4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one

C16H12N6O3 — CID 51102971

IUPAC4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESCc1cccc(-c2noc(Cn3c(-c4ncccn4)noc3=O)n2)c1
InChIInChI=1S/C16H12N6O3/c1-10-4-2-5-11(8-10)13-19-12(24-20-13)9-22-15(21-25-16(22)23)14-17-6-3-7-18-14/h2-8H,9H2,1H3
InChIKeyRYFSAZLLFYAOGQ-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.70
Rot. Bonds4

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

4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (PubChem CID 51102971) has the molecular formula C16H12N6O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
PubChem CID51102971
Molecular FormulaC16H12N6O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESCc1cccc(-c2noc(Cn3c(-c4ncccn4)noc3=O)n2)c1
InChIInChI=1S/C16H12N6O3/c1-10-4-2-5-11(8-10)13-19-12(24-20-13)9-22-15(21-25-16(22)23)14-17-6-3-7-18-14/h2-8H,9H2,1H3
InChIKeyRYFSAZLLFYAOGQ-UHFFFAOYSA-N
XLogP1.70
TPSA112.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-pyrimidin-2-yl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 60613932
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
3-(3-methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 2997220
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 36925300
3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole
CID 110167726
3-(3-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
CID 123909858
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 51129189
1-(2,6-dimethylphenyl)-4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157898
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 30029122
6-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077316
6-(4-bromophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077308

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (CID 51102971) is 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is Cc1cccc(-c2noc(Cn3c(-c4ncccn4)noc3=O)n2)c1.
What is the InChIKey of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The InChIKey is RYFSAZLLFYAOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O3/c1-10-4-2-5-11(8-10)13-19-12(24-20-13)9-22-15(21-25-16(22)23)14-17-6-3-7-18-14/h2-8H,9H2,1H3.
What are the key properties of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one has a molecular weight of 336.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 51102971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).