4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile

C24H23FN4O2 — CID 129127722

IUPAC4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1c(N2CCCCC2)ncc(OCc2ccccc2)c1=O
InChIInChI=1S/C24H23FN4O2/c25-21-10-9-19(14-26)20(13-21)16-29-23(30)22(31-17-18-7-3-1-4-8-18)15-27-24(29)28-11-5-2-6-12-28/h1,3-4,7-10,13,15H,2,5-6,11-12,16-17H2
InChIKeyZMUSINMMAGOTFS-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.87
Rot. Bonds6

About 4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile

4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile (PubChem CID 129127722) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile
PubChem CID129127722
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1c(N2CCCCC2)ncc(OCc2ccccc2)c1=O
InChIInChI=1S/C24H23FN4O2/c25-21-10-9-19(14-26)20(13-21)16-29-23(30)22(31-17-18-7-3-1-4-8-18)15-27-24(29)28-11-5-2-6-12-28/h1,3-4,7-10,13,15H,2,5-6,11-12,16-17H2
InChIKeyZMUSINMMAGOTFS-UHFFFAOYSA-N
XLogP3.87
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile (CID 129127722) is 4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile is N#Cc1ccc(F)cc1Cn1c(N2CCCCC2)ncc(OCc2ccccc2)c1=O.
What is the InChIKey of 4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is ZMUSINMMAGOTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c25-21-10-9-19(14-26)20(13-21)16-29-23(30)22(31-17-18-7-3-1-4-8-18)15-27-24(29)28-11-5-2-6-12-28/h1,3-4,7-10,13,15H,2,5-6,11-12,16-17H2.
What are the key properties of 4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile?
4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 418.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 129127722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).