2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

C29H26FN3O2 — CID 90698922

IUPAC2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)n(-c2ccc(OC)cc2)c(=O)c1Cc1ccc(-c2cccc(F)c2C#N)cc1
InChIInChI=1S/C29H26FN3O2/c1-4-6-28-25(29(34)33(19(2)32-28)22-13-15-23(35-3)16-14-22)17-20-9-11-21(12-10-20)24-7-5-8-27(30)26(24)18-31/h5,7-16H,4,6,17H2,1-3H3
InChIKeyGBPKTJOMBQRRJT-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.77
Rot. Bonds7

About 2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 90698922) has the molecular formula C29H26FN3O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID90698922
Molecular FormulaC29H26FN3O2
Molecular Weight467.54 g/mol
Exact Mass467.20
IUPAC Name2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(C)n(-c2ccc(OC)cc2)c(=O)c1Cc1ccc(-c2cccc(F)c2C#N)cc1
InChIInChI=1S/C29H26FN3O2/c1-4-6-28-25(29(34)33(19(2)32-28)22-13-15-23(35-3)16-14-22)17-20-9-11-21(12-10-20)24-7-5-8-27(30)26(24)18-31/h5,7-16H,4,6,17H2,1-3H3
InChIKeyGBPKTJOMBQRRJT-UHFFFAOYSA-N
XLogP5.77
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 90698922) is 2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCc1nc(C)n(-c2ccc(OC)cc2)c(=O)c1Cc1ccc(-c2cccc(F)c2C#N)cc1.
What is the InChIKey of 2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is GBPKTJOMBQRRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O2/c1-4-6-28-25(29(34)33(19(2)32-28)22-13-15-23(35-3)16-14-22)17-20-9-11-21(12-10-20)24-7-5-8-27(30)26(24)18-31/h5,7-16H,4,6,17H2,1-3H3.
What are the key properties of 2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 467.54 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 90698922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).