3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one

C20H19ClN2O2 — CID 91912057

IUPAC3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one
SMILESCc1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)c1CCO
InChIInChI=1S/C20H19ClN2O2/c1-14-18(11-12-24)20(25)23(13-15-5-3-2-4-6-15)19(22-14)16-7-9-17(21)10-8-16/h2-10,24H,11-13H2,1H3
InChIKeyJAQVTQXRJICOJB-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.46
Rot. Bonds5

About 3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one

3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one (PubChem CID 91912057) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one
PubChem CID91912057
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one
SMILESCc1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)c1CCO
InChIInChI=1S/C20H19ClN2O2/c1-14-18(11-12-24)20(25)23(13-15-5-3-2-4-6-15)19(22-14)16-7-9-17(21)10-8-16/h2-10,24H,11-13H2,1H3
InChIKeyJAQVTQXRJICOJB-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The IUPAC name of 3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one (CID 91912057) is 3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one is Cc1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)c1CCO.
What is the InChIKey of 3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The InChIKey is JAQVTQXRJICOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-14-18(11-12-24)20(25)23(13-15-5-3-2-4-6-15)19(22-14)16-7-9-17(21)10-8-16/h2-10,24H,11-13H2,1H3.
What are the key properties of 3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one has a molecular weight of 354.84 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 91912057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).