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

C8H12N4O — CID 46917166

IUPAC3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILES[2H]CC([2H])c1noc(C2CN=CNC2)n1
InChIInChI=1S/C8H12N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6H,2-4H2,1H3,(H,9,10)/i1D,2D
InChIKeyIPKFWLRXFSUTDZ-QDNHWIQGSA-N
MW182.22 g/mol
LogP0.35
Rot. Bonds3

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

3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (PubChem CID 46917166) has the molecular formula C8H12N4O and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
PubChem CID46917166
Molecular FormulaC8H12N4O
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
SMILES[2H]CC([2H])c1noc(C2CN=CNC2)n1
InChIInChI=1S/C8H12N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6H,2-4H2,1H3,(H,9,10)/i1D,2D
InChIKeyIPKFWLRXFSUTDZ-QDNHWIQGSA-N
XLogP0.35
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-heptyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole
CID 11776901
5-(1,4,5,6-tetrahydropyrimidin-5-yl)-3-(trideuteriomethyl)-1,2,4-oxadiazole
CID 58487565
5-[1-[(4-methoxyphenyl)-diphenylmethyl]-5,6-dihydro-4H-pyrimidin-5-yl]-3-(trideuteriomethyl)-1,2,4-oxadiazole;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-3-(trideuteriomethyl)-1,2,4-oxadiazole;hydrochloride
CID 160923711
3-ethyl-5-piperidin-3-yl-1,2,4-oxadiazole
CID 19886311
5-[(3R)-piperidin-3-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 104911956
4-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 117058529
[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324587
N-methyl-1-(5-piperidin-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 115077717
3-(2,2-dimethylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 96690532
5-(oxolan-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 55175292
3-(2-phenylethyl)-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911754
5-(azepan-4-yl)-3-ethyl-1,2,4-oxadiazole
CID 102548111

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole (CID 46917166) is 3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is [2H]CC([2H])c1noc(C2CN=CNC2)n1.
What is the InChIKey of 3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
The InChIKey is IPKFWLRXFSUTDZ-QDNHWIQGSA-N. The full InChI is InChI=1S/C8H12N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6H,2-4H2,1H3,(H,9,10)/i1D,2D.
What are the key properties of 3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole?
3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole has a molecular weight of 182.22 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dideuterioethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 46917166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).