3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one

C13H14FN3O — CID 112646342

IUPAC3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(N)cc(F)c2)c(C)n1
InChIInChI=1S/C13H14FN3O/c1-8-3-13(18)17(9(2)16-8)7-10-4-11(14)6-12(15)5-10/h3-6H,7,15H2,1-2H3
InChIKeyLDVJFFKIGFCNFW-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.63
Rot. Bonds2

About 3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one

3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 112646342) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
PubChem CID112646342
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(N)cc(F)c2)c(C)n1
InChIInChI=1S/C13H14FN3O/c1-8-3-13(18)17(9(2)16-8)7-10-4-11(14)6-12(15)5-10/h3-6H,7,15H2,1-2H3
InChIKeyLDVJFFKIGFCNFW-UHFFFAOYSA-N
XLogP1.63
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one (CID 112646342) is 3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(Cc2cc(N)cc(F)c2)c(C)n1.
What is the InChIKey of 3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is LDVJFFKIGFCNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-8-3-13(18)17(9(2)16-8)7-10-4-11(14)6-12(15)5-10/h3-6H,7,15H2,1-2H3.
What are the key properties of 3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 247.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 112646342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).