2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one

C21H20F2N2O — CID 58286827

IUPAC2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one
SMILESCC(C)c1ccc(-c2cnc(Cc3ccc(F)cc3)n(C)c2=O)cc1F
InChIInChI=1S/C21H20F2N2O/c1-13(2)17-9-6-15(11-19(17)23)18-12-24-20(25(3)21(18)26)10-14-4-7-16(22)8-5-14/h4-9,11-13H,10H2,1-3H3
InChIKeyKTLXYNSTIIGLGT-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.44
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one

2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one (PubChem CID 58286827) has the molecular formula C21H20F2N2O and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one
PubChem CID58286827
Molecular FormulaC21H20F2N2O
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one
SMILESCC(C)c1ccc(-c2cnc(Cc3ccc(F)cc3)n(C)c2=O)cc1F
InChIInChI=1S/C21H20F2N2O/c1-13(2)17-9-6-15(11-19(17)23)18-12-24-20(25(3)21(18)26)10-14-4-7-16(22)8-5-14/h4-9,11-13H,10H2,1-3H3
InChIKeyKTLXYNSTIIGLGT-UHFFFAOYSA-N
XLogP4.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one (CID 58286827) is 2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one is CC(C)c1ccc(-c2cnc(Cc3ccc(F)cc3)n(C)c2=O)cc1F.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one?
The InChIKey is KTLXYNSTIIGLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O/c1-13(2)17-9-6-15(11-19(17)23)18-12-24-20(25(3)21(18)26)10-14-4-7-16(22)8-5-14/h4-9,11-13H,10H2,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one?
2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one has a molecular weight of 354.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 58286827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).