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

C13H14FN3O — CID 114012012

IUPAC3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(F)c(CN)c2)cn1
InChIInChI=1S/C13H14FN3O/c1-9-4-13(18)17(8-16-9)7-10-2-3-12(14)11(5-10)6-15/h2-5,8H,6-7,15H2,1H3
InChIKeyCECPWWIPXHXMOB-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.20
Rot. Bonds3

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

3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one (PubChem CID 114012012) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one
PubChem CID114012012
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(F)c(CN)c2)cn1
InChIInChI=1S/C13H14FN3O/c1-9-4-13(18)17(8-16-9)7-10-2-3-12(14)11(5-10)6-15/h2-5,8H,6-7,15H2,1H3
InChIKeyCECPWWIPXHXMOB-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-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one
CID 61227116
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-6-methylpyrimidin-4-one
CID 64764830
2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114012243
3-[(3-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 95921531
5-[[3-(aminomethyl)-4-fluorophenyl]methyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 107878865
[2-fluoro-5-[(2-methylimidazol-1-yl)methyl]phenyl]methanamine
CID 107878722
3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 64769849
3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one
CID 79583206
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
[2-fluoro-5-[(6-methylindol-1-yl)methyl]phenyl]methanamine
CID 107878759
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one (CID 114012012) is 3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2ccc(F)c(CN)c2)cn1.
What is the InChIKey of 3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is CECPWWIPXHXMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-4-13(18)17(8-16-9)7-10-2-3-12(14)11(5-10)6-15/h2-5,8H,6-7,15H2,1H3.
What are the key properties of 3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one?
3-[[3-(aminomethyl)-4-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-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 114012012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).