1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one

C13H14FN3O — CID 107522624

IUPAC1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CC(N)c2cccc(F)c2)c1
InChIInChI=1S/C13H14FN3O/c1-9-6-16-13(18)17(7-9)8-12(15)10-3-2-4-11(14)5-10/h2-7,12H,8,15H2,1H3
InChIKeySZSALKCEAUBGCQ-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.39
Rot. Bonds3

About 1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one

1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one (PubChem CID 107522624) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one
PubChem CID107522624
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CC(N)c2cccc(F)c2)c1
InChIInChI=1S/C13H14FN3O/c1-9-6-16-13(18)17(7-9)8-12(15)10-3-2-4-11(14)5-10/h2-7,12H,8,15H2,1H3
InChIKeySZSALKCEAUBGCQ-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one (CID 107522624) is 1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(CC(N)c2cccc(F)c2)c1.
What is the InChIKey of 1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one?
The InChIKey is SZSALKCEAUBGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-6-16-13(18)17(7-9)8-12(15)10-3-2-4-11(14)5-10/h2-7,12H,8,15H2,1H3.
What are the key properties of 1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one?
1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one has a molecular weight of 247.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-(3-fluorophenyl)ethyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 107522624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).