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

C9H14N4O — CID 10750333

IUPAC3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CN=CNC2)n1
InChIInChI=1S/C9H14N4O/c1-6(2)8-12-9(14-13-8)7-3-10-5-11-4-7/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyHFLDFQPTMPEWII-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.91
Rot. Bonds2

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

3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (PubChem CID 10750333) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
PubChem CID10750333
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CN=CNC2)n1
InChIInChI=1S/C9H14N4O/c1-6(2)8-12-9(14-13-8)7-3-10-5-11-4-7/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyHFLDFQPTMPEWII-UHFFFAOYSA-N
XLogP0.91
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (CID 10750333) is 3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is CC(C)c1noc(C2CN=CNC2)n1.
What is the InChIKey of 3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The InChIKey is HFLDFQPTMPEWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-6(2)8-12-9(14-13-8)7-3-10-5-11-4-7/h5-7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole has a molecular weight of 194.24 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 10750333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).