3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one

C16H19FN2O — CID 58170203

IUPAC3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one
SMILESCCn1c(Cc2ccc(F)cc2)ncc(C(C)C)c1=O
InChIInChI=1S/C16H19FN2O/c1-4-19-15(9-12-5-7-13(17)8-6-12)18-10-14(11(2)3)16(19)20/h5-8,10-11H,4,9H2,1-3H3
InChIKeyAJPXEYNUKJVFCA-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.12
Rot. Bonds4

About 3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one

3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one (PubChem CID 58170203) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one
PubChem CID58170203
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one
SMILESCCn1c(Cc2ccc(F)cc2)ncc(C(C)C)c1=O
InChIInChI=1S/C16H19FN2O/c1-4-19-15(9-12-5-7-13(17)8-6-12)18-10-14(11(2)3)16(19)20/h5-8,10-11H,4,9H2,1-3H3
InChIKeyAJPXEYNUKJVFCA-UHFFFAOYSA-N
XLogP3.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one (CID 58170203) is 3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one is CCn1c(Cc2ccc(F)cc2)ncc(C(C)C)c1=O.
What is the InChIKey of 3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one?
The InChIKey is AJPXEYNUKJVFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-4-19-15(9-12-5-7-13(17)8-6-12)18-10-14(11(2)3)16(19)20/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of 3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one?
3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one has a molecular weight of 274.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 58170203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).