2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one

C21H21FN2O — CID 59304395

IUPAC2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one
SMILESCC(C)c1ccc(-c2cnc(Cc3ccccc3)n(C)c2=O)cc1F
InChIInChI=1S/C21H21FN2O/c1-14(2)17-10-9-16(12-19(17)22)18-13-23-20(24(3)21(18)25)11-15-7-5-4-6-8-15/h4-10,12-14H,11H2,1-3H3
InChIKeyIZWNYYNNZOKCET-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.30
Rot. Bonds4

About 2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one

2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one (PubChem CID 59304395) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one
PubChem CID59304395
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one
SMILESCC(C)c1ccc(-c2cnc(Cc3ccccc3)n(C)c2=O)cc1F
InChIInChI=1S/C21H21FN2O/c1-14(2)17-10-9-16(12-19(17)22)18-13-23-20(24(3)21(18)25)11-15-7-5-4-6-8-15/h4-10,12-14H,11H2,1-3H3
InChIKeyIZWNYYNNZOKCET-UHFFFAOYSA-N
XLogP4.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one (CID 59304395) is 2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one is CC(C)c1ccc(-c2cnc(Cc3ccccc3)n(C)c2=O)cc1F.
What is the InChIKey of 2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one?
The InChIKey is IZWNYYNNZOKCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-14(2)17-10-9-16(12-19(17)22)18-13-23-20(24(3)21(18)25)11-15-7-5-4-6-8-15/h4-10,12-14H,11H2,1-3H3.
What are the key properties of 2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one?
2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one has a molecular weight of 336.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 59304395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).