5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile

C16H14FN3O — CID 118740691

IUPAC5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(Cn2cnc(C3CCC3)cc2=O)ccc1F
InChIInChI=1S/C16H14FN3O/c17-14-5-4-11(6-13(14)8-18)9-20-10-19-15(7-16(20)21)12-2-1-3-12/h4-7,10,12H,1-3,9H2
InChIKeyWOZXXKOAYHSZMM-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.57
Rot. Bonds3

About 5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile

5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 118740691) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID118740691
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(Cn2cnc(C3CCC3)cc2=O)ccc1F
InChIInChI=1S/C16H14FN3O/c17-14-5-4-11(6-13(14)8-18)9-20-10-19-15(7-16(20)21)12-2-1-3-12/h4-7,10,12H,1-3,9H2
InChIKeyWOZXXKOAYHSZMM-UHFFFAOYSA-N
XLogP2.57
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile (CID 118740691) is 5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile is N#Cc1cc(Cn2cnc(C3CCC3)cc2=O)ccc1F.
What is the InChIKey of 5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is WOZXXKOAYHSZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c17-14-5-4-11(6-13(14)8-18)9-20-10-19-15(7-16(20)21)12-2-1-3-12/h4-7,10,12H,1-3,9H2.
What are the key properties of 5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 283.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 118740691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).