3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C13H16N4O3 — CID 134555079

IUPAC3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCc1ncn(Cc2nn(C3CCC3)c(=O)o2)c(=O)c1C
InChIInChI=1S/C13H16N4O3/c1-8-9(2)14-7-16(12(8)18)6-11-15-17(13(19)20-11)10-4-3-5-10/h7,10H,3-6H2,1-2H3
InChIKeyYLCMPJCFLHVPDF-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.78
Rot. Bonds3

About 3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 134555079) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID134555079
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCc1ncn(Cc2nn(C3CCC3)c(=O)o2)c(=O)c1C
InChIInChI=1S/C13H16N4O3/c1-8-9(2)14-7-16(12(8)18)6-11-15-17(13(19)20-11)10-4-3-5-10/h7,10H,3-6H2,1-2H3
InChIKeyYLCMPJCFLHVPDF-UHFFFAOYSA-N
XLogP0.78
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 134555079) is 3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one is Cc1ncn(Cc2nn(C3CCC3)c(=O)o2)c(=O)c1C.
What is the InChIKey of 3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is YLCMPJCFLHVPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-9(2)14-7-16(12(8)18)6-11-15-17(13(19)20-11)10-4-3-5-10/h7,10H,3-6H2,1-2H3.
What are the key properties of 3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 276.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134555079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).