3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one

C20H18F2N2O2 — CID 91912005

IUPAC3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
SMILESCc1nc(-c2ccccc2)n(Cc2ccc(F)c(F)c2)c(=O)c1CCO
InChIInChI=1S/C20H18F2N2O2/c1-13-16(9-10-25)20(26)24(12-14-7-8-17(21)18(22)11-14)19(23-13)15-5-3-2-4-6-15/h2-8,11,25H,9-10,12H2,1H3
InChIKeyQCOJUNWLTVKNFJ-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.08
Rot. Bonds5

About 3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one

3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one (PubChem CID 91912005) has the molecular formula C20H18F2N2O2 and a molecular weight of 356.37 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
PubChem CID91912005
Molecular FormulaC20H18F2N2O2
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
SMILESCc1nc(-c2ccccc2)n(Cc2ccc(F)c(F)c2)c(=O)c1CCO
InChIInChI=1S/C20H18F2N2O2/c1-13-16(9-10-25)20(26)24(12-14-7-8-17(21)18(22)11-14)19(23-13)15-5-3-2-4-6-15/h2-8,11,25H,9-10,12H2,1H3
InChIKeyQCOJUNWLTVKNFJ-UHFFFAOYSA-N
XLogP3.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one (CID 91912005) is 3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one is Cc1nc(-c2ccccc2)n(Cc2ccc(F)c(F)c2)c(=O)c1CCO.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
The InChIKey is QCOJUNWLTVKNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2/c1-13-16(9-10-25)20(26)24(12-14-7-8-17(21)18(22)11-14)19(23-13)15-5-3-2-4-6-15/h2-8,11,25H,9-10,12H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one?
3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one has a molecular weight of 356.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one is sourced from PubChem (CID 91912005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).