1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

C25H24FN3O2 — CID 164856519

IUPAC1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1C(C)c1ccc(C#CC2CCC2)c(F)c1
InChIInChI=1S/C25H24FN3O2/c1-17-13-22(31-16-24-27-11-4-12-28-24)15-25(30)29(17)18(2)21-10-9-20(23(26)14-21)8-7-19-5-3-6-19/h4,9-15,18-19H,3,5-6,16H2,1-2H3
InChIKeyBBJPVRPHGGLLPM-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.43
Rot. Bonds5

About 1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (PubChem CID 164856519) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
PubChem CID164856519
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1C(C)c1ccc(C#CC2CCC2)c(F)c1
InChIInChI=1S/C25H24FN3O2/c1-17-13-22(31-16-24-27-11-4-12-28-24)15-25(30)29(17)18(2)21-10-9-20(23(26)14-21)8-7-19-5-3-6-19/h4,9-15,18-19H,3,5-6,16H2,1-2H3
InChIKeyBBJPVRPHGGLLPM-UHFFFAOYSA-N
XLogP4.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (CID 164856519) is 1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is Cc1cc(OCc2ncccn2)cc(=O)n1C(C)c1ccc(C#CC2CCC2)c(F)c1.
What is the InChIKey of 1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The InChIKey is BBJPVRPHGGLLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-17-13-22(31-16-24-27-11-4-12-28-24)15-25(30)29(17)18(2)21-10-9-20(23(26)14-21)8-7-19-5-3-6-19/h4,9-15,18-19H,3,5-6,16H2,1-2H3.
What are the key properties of 1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one has a molecular weight of 417.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).