3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one

C20H18ClFN2O2 — CID 91911988

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
SMILESCc1nc(-c2ccccc2)n(Cc2ccc(F)cc2Cl)c(=O)c1CCO
InChIInChI=1S/C20H18ClFN2O2/c1-13-17(9-10-25)20(26)24(12-15-7-8-16(22)11-18(15)21)19(23-13)14-5-3-2-4-6-14/h2-8,11,25H,9-10,12H2,1H3
InChIKeyOGLGTHQWNWYARB-UHFFFAOYSA-N
MW372.83 g/mol
LogP3.59
Rot. Bonds5

About 3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one

3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one (PubChem CID 91911988) has the molecular formula C20H18ClFN2O2 and a molecular weight of 372.83 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
PubChem CID91911988
Molecular FormulaC20H18ClFN2O2
Molecular Weight372.83 g/mol
Exact Mass372.10
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
SMILESCc1nc(-c2ccccc2)n(Cc2ccc(F)cc2Cl)c(=O)c1CCO
InChIInChI=1S/C20H18ClFN2O2/c1-13-17(9-10-25)20(26)24(12-15-7-8-16(22)11-18(15)21)19(23-13)14-5-3-2-4-6-14/h2-8,11,25H,9-10,12H2,1H3
InChIKeyOGLGTHQWNWYARB-UHFFFAOYSA-N
XLogP3.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one 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 3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one (CID 91911988) is 3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one is Cc1nc(-c2ccccc2)n(Cc2ccc(F)cc2Cl)c(=O)c1CCO.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
The InChIKey is OGLGTHQWNWYARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2/c1-13-17(9-10-25)20(26)24(12-15-7-8-16(22)11-18(15)21)19(23-13)14-5-3-2-4-6-14/h2-8,11,25H,9-10,12H2,1H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one has a molecular weight of 372.83 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one is sourced from PubChem (CID 91911988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).