3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile

C21H18FN3O2 — CID 91912025

IUPAC3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2ccc(F)cc2)n(Cc2cccc(C#N)c2)c(=O)c1CCO
InChIInChI=1S/C21H18FN3O2/c1-14-19(9-10-26)21(27)25(13-16-4-2-3-15(11-16)12-23)20(24-14)17-5-7-18(22)8-6-17/h2-8,11,26H,9-10,13H2,1H3
InChIKeyNMCYOEKTESJYQQ-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.81
Rot. Bonds5

About 3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile

3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 91912025) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID91912025
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2ccc(F)cc2)n(Cc2cccc(C#N)c2)c(=O)c1CCO
InChIInChI=1S/C21H18FN3O2/c1-14-19(9-10-26)21(27)25(13-16-4-2-3-15(11-16)12-23)20(24-14)17-5-7-18(22)8-6-17/h2-8,11,26H,9-10,13H2,1H3
InChIKeyNMCYOEKTESJYQQ-UHFFFAOYSA-N
XLogP2.81
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
CID 53191837
3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one
CID 91912057
5-(2-hydroxyethyl)-6-methyl-3-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-one
CID 53191834
3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
CID 91912004
N-(3-cyanophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 51368892
N-(2,6-dimethylphenyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51368751
N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 91912020
N-(2,5-dimethylphenyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51368763
2-[2-(3-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 51369066
2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51368740
2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2,5-difluorophenyl)acetamide
CID 51368647
N-(2,4-difluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
CID 51368513

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (CID 91912025) is 3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is Cc1nc(-c2ccc(F)cc2)n(Cc2cccc(C#N)c2)c(=O)c1CCO.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is NMCYOEKTESJYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-14-19(9-10-26)21(27)25(13-16-4-2-3-15(11-16)12-23)20(24-14)17-5-7-18(22)8-6-17/h2-8,11,26H,9-10,13H2,1H3.
What are the key properties of 3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 363.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 91912025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).