3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one

C13H14FN3O — CID 61227116

IUPAC3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(CN)ccc2F)cn1
InChIInChI=1S/C13H14FN3O/c1-9-4-13(18)17(8-16-9)7-11-5-10(6-15)2-3-12(11)14/h2-5,8H,6-7,15H2,1H3
InChIKeyGSPDIYFWKVMEAO-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.20
Rot. Bonds3

About 3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one

3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one (PubChem CID 61227116) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one
PubChem CID61227116
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(CN)ccc2F)cn1
InChIInChI=1S/C13H14FN3O/c1-9-4-13(18)17(8-16-9)7-11-5-10(6-15)2-3-12(11)14/h2-5,8H,6-7,15H2,1H3
InChIKeyGSPDIYFWKVMEAO-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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Related Compounds

3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one
CID 114012012
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-6-methylpyrimidin-4-one
CID 64764830
3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 64769849
3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one
CID 79583206
2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114012243
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3-propylimidazol-2-one
CID 80579569
3-[(3-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 95921531
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279493
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyridin-2-one
CID 62962293
4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114014668
5-[[3-(aminomethyl)-4-fluorophenyl]methyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 107878865
3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one
CID 106994118

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one (CID 61227116) is 3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2cc(CN)ccc2F)cn1.
What is the InChIKey of 3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is GSPDIYFWKVMEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-4-13(18)17(8-16-9)7-11-5-10(6-15)2-3-12(11)14/h2-5,8H,6-7,15H2,1H3.
What are the key properties of 3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one?
3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-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 3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 61227116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).