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

C13H22N4O — CID 11776901

IUPAC3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCCCCCCCc1noc(C2CN=CNC2)n1
InChIInChI=1S/C13H22N4O/c1-2-3-4-5-6-7-12-16-13(18-17-12)11-8-14-10-15-9-11/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyODGLEOJVUFSMBV-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.30
Rot. Bonds7

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

3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (PubChem CID 11776901) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
PubChem CID11776901
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCCCCCCCc1noc(C2CN=CNC2)n1
InChIInChI=1S/C13H22N4O/c1-2-3-4-5-6-7-12-16-13(18-17-12)11-8-14-10-15-9-11/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyODGLEOJVUFSMBV-UHFFFAOYSA-N
XLogP2.30
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.30
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-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (CID 11776901) is 3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is CCCCCCCc1noc(C2CN=CNC2)n1.
What is the InChIKey of 3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The InChIKey is ODGLEOJVUFSMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-2-3-4-5-6-7-12-16-13(18-17-12)11-8-14-10-15-9-11/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole has a molecular weight of 250.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 11776901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).