1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one

C13H14FN3O — CID 114217367

IUPAC1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one
SMILESCc1ccn(Cc2cc(F)ccc2CN)c(=O)n1
InChIInChI=1S/C13H14FN3O/c1-9-4-5-17(13(18)16-9)8-11-6-12(14)3-2-10(11)7-15/h2-6H,7-8,15H2,1H3
InChIKeyVQXPJJWVQBEKCY-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.20
Rot. Bonds3

About 1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one

1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one (PubChem CID 114217367) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one
PubChem CID114217367
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one
SMILESCc1ccn(Cc2cc(F)ccc2CN)c(=O)n1
InChIInChI=1S/C13H14FN3O/c1-9-4-5-17(13(18)16-9)8-11-6-12(14)3-2-10(11)7-15/h2-6H,7-8,15H2,1H3
InChIKeyVQXPJJWVQBEKCY-UHFFFAOYSA-N
XLogP1.20
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one?
The IUPAC name of 1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one (CID 114217367) is 1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one.
What is the SMILES notation for 1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one?
The canonical SMILES for 1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one is Cc1ccn(Cc2cc(F)ccc2CN)c(=O)n1.
What is the InChIKey of 1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one?
The InChIKey is VQXPJJWVQBEKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-4-5-17(13(18)16-9)8-11-6-12(14)3-2-10(11)7-15/h2-6H,7-8,15H2,1H3.
What are the key properties of 1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one?
1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one has a molecular weight of 247.27 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-4-methylpyrimidin-2-one is sourced from PubChem (CID 114217367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).