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

C12H20N4O — CID 10444134

IUPAC3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCCCCCCc1noc(C2CN=CNC2)n1
InChIInChI=1S/C12H20N4O/c1-2-3-4-5-6-11-15-12(17-16-11)10-7-13-9-14-8-10/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyJYXQZNHNZREZJL-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.91
Rot. Bonds6

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

3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (PubChem CID 10444134) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
PubChem CID10444134
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCCCCCCc1noc(C2CN=CNC2)n1
InChIInChI=1S/C12H20N4O/c1-2-3-4-5-6-11-15-12(17-16-11)10-7-13-9-14-8-10/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyJYXQZNHNZREZJL-UHFFFAOYSA-N
XLogP1.91
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (CID 10444134) is 3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is CCCCCCc1noc(C2CN=CNC2)n1.
What is the InChIKey of 3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The InChIKey is JYXQZNHNZREZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-3-4-5-6-11-15-12(17-16-11)10-7-13-9-14-8-10/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole has a molecular weight of 236.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 10444134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).