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

C20H23FN4O3 — CID 129127429

IUPAC4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
SMILESCC(O)COc1cnc(N2CCCCC2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C20H23FN4O3/c1-14(26)13-28-18-11-23-20(24-7-3-2-4-8-24)25(19(18)27)12-16-9-17(21)6-5-15(16)10-22/h5-6,9,11,14,26H,2-4,7-8,12-13H2,1H3
InChIKeyCWJOZAICCITIRY-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.05
Rot. Bonds6

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

4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile (PubChem CID 129127429) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
PubChem CID129127429
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
SMILESCC(O)COc1cnc(N2CCCCC2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C20H23FN4O3/c1-14(26)13-28-18-11-23-20(24-7-3-2-4-8-24)25(19(18)27)12-16-9-17(21)6-5-15(16)10-22/h5-6,9,11,14,26H,2-4,7-8,12-13H2,1H3
InChIKeyCWJOZAICCITIRY-UHFFFAOYSA-N
XLogP2.05
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile (CID 129127429) is 4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile is CC(O)COc1cnc(N2CCCCC2)n(Cc2cc(F)ccc2C#N)c1=O.
What is the InChIKey of 4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is CWJOZAICCITIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-14(26)13-28-18-11-23-20(24-7-3-2-4-8-24)25(19(18)27)12-16-9-17(21)6-5-15(16)10-22/h5-6,9,11,14,26H,2-4,7-8,12-13H2,1H3.
What are the key properties of 4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile?
4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 386.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129127429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).