3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole

C11H18N4O — CID 10443542

IUPAC3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCCCCCc1noc(C2CN=CNC2)n1
InChIInChI=1S/C11H18N4O/c1-2-3-4-5-10-14-11(16-15-10)9-6-12-8-13-7-9/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyPEMYAVVNLNBNFE-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.52
Rot. Bonds5

About 3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole

3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (PubChem CID 10443542) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
PubChem CID10443542
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCCCCCc1noc(C2CN=CNC2)n1
InChIInChI=1S/C11H18N4O/c1-2-3-4-5-10-14-11(16-15-10)9-6-12-8-13-7-9/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyPEMYAVVNLNBNFE-UHFFFAOYSA-N
XLogP1.52
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (CID 10443542) is 3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is CCCCCc1noc(C2CN=CNC2)n1.
What is the InChIKey of 3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The InChIKey is PEMYAVVNLNBNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-2-3-4-5-10-14-11(16-15-10)9-6-12-8-13-7-9/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole has a molecular weight of 222.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 10443542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).