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

C10H16N4O — CID 10058895

IUPAC3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCCCCc1noc(C2CN=CNC2)n1
InChIInChI=1S/C10H16N4O/c1-2-3-4-9-13-10(15-14-9)8-5-11-7-12-6-8/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyNLFQGUDLFRPBCQ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.13
Rot. Bonds4

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

3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (PubChem CID 10058895) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
PubChem CID10058895
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCCCCc1noc(C2CN=CNC2)n1
InChIInChI=1S/C10H16N4O/c1-2-3-4-9-13-10(15-14-9)8-5-11-7-12-6-8/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyNLFQGUDLFRPBCQ-UHFFFAOYSA-N
XLogP1.13
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (CID 10058895) is 3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is CCCCc1noc(C2CN=CNC2)n1.
What is the InChIKey of 3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The InChIKey is NLFQGUDLFRPBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-2-3-4-9-13-10(15-14-9)8-5-11-7-12-6-8/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole has a molecular weight of 208.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 10058895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).