5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one

C21H14BrFN2O — CID 21089605

IUPAC5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one
SMILESO=c1c(Br)c(-c2ccc3ccccc3c2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C21H14BrFN2O/c22-19-20(17-9-8-15-5-1-2-6-16(15)11-17)24-13-25(21(19)26)12-14-4-3-7-18(23)10-14/h1-11,13H,12H2
InChIKeyVSUMEOXDFODXPE-UHFFFAOYSA-N
MW409.26 g/mol
LogP5.01
Rot. Bonds3

About 5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one

5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one (PubChem CID 21089605) has the molecular formula C21H14BrFN2O and a molecular weight of 409.26 g/mol. Its IUPAC name is 5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one
PubChem CID21089605
Molecular FormulaC21H14BrFN2O
Molecular Weight409.26 g/mol
Exact Mass408.03
IUPAC Name5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one
SMILESO=c1c(Br)c(-c2ccc3ccccc3c2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C21H14BrFN2O/c22-19-20(17-9-8-15-5-1-2-6-16(15)11-17)24-13-25(21(19)26)12-14-4-3-7-18(23)10-14/h1-11,13H,12H2
InChIKeyVSUMEOXDFODXPE-UHFFFAOYSA-N
XLogP5.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.26
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one (CID 21089605) is 5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one is O=c1c(Br)c(-c2ccc3ccccc3c2)ncn1Cc1cccc(F)c1.
What is the InChIKey of 5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one?
The InChIKey is VSUMEOXDFODXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN2O/c22-19-20(17-9-8-15-5-1-2-6-16(15)11-17)24-13-25(21(19)26)12-14-4-3-7-18(23)10-14/h1-11,13H,12H2.
What are the key properties of 5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one?
5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one has a molecular weight of 409.26 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylpyrimidin-4-one is sourced from PubChem (CID 21089605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).