4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile

C21H19N3O2 — CID 91924251

IUPAC4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2ccccc2)n(Cc2ccc(C#N)cc2)c(=O)c1CCO
InChIInChI=1S/C21H19N3O2/c1-15-19(11-12-25)21(26)24(14-17-9-7-16(13-22)8-10-17)20(23-15)18-5-3-2-4-6-18/h2-10,25H,11-12,14H2,1H3
InChIKeyKARJFCCUPWPQAL-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.67
Rot. Bonds5

About 4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile

4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile (PubChem CID 91924251) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile
PubChem CID91924251
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2ccccc2)n(Cc2ccc(C#N)cc2)c(=O)c1CCO
InChIInChI=1S/C21H19N3O2/c1-15-19(11-12-25)21(26)24(14-17-9-7-16(13-22)8-10-17)20(23-15)18-5-3-2-4-6-18/h2-10,25H,11-12,14H2,1H3
InChIKeyKARJFCCUPWPQAL-UHFFFAOYSA-N
XLogP2.67
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile (CID 91924251) is 4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile is Cc1nc(-c2ccccc2)n(Cc2ccc(C#N)cc2)c(=O)c1CCO.
What is the InChIKey of 4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is KARJFCCUPWPQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-15-19(11-12-25)21(26)24(14-17-9-7-16(13-22)8-10-17)20(23-15)18-5-3-2-4-6-18/h2-10,25H,11-12,14H2,1H3.
What are the key properties of 4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile?
4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 345.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 91924251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).