1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione

C13H14FN3O2 — CID 66329706

IUPAC1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn(Cc2ccc(N)cc2F)c(=O)[nH]c1=O
InChIInChI=1S/C13H14FN3O2/c1-2-8-6-17(13(19)16-12(8)18)7-9-3-4-10(15)5-11(9)14/h3-6H,2,7,15H2,1H3,(H,16,18,19)
InChIKeySKNKMLKTVAISFZ-UHFFFAOYSA-N
MW263.27 g/mol
LogP0.87
Rot. Bonds3

About 1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione

1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione (PubChem CID 66329706) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
PubChem CID66329706
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn(Cc2ccc(N)cc2F)c(=O)[nH]c1=O
InChIInChI=1S/C13H14FN3O2/c1-2-8-6-17(13(19)16-12(8)18)7-9-3-4-10(15)5-11(9)14/h3-6H,2,7,15H2,1H3,(H,16,18,19)
InChIKeySKNKMLKTVAISFZ-UHFFFAOYSA-N
XLogP0.87
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-amino-2-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 63557584
1-[(5-bromo-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
CID 66329734
1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
CID 79582345
5-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 66330527
1-[(2-chloro-5-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
CID 102620271
5-bromo-1-[(2,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 63777458
1-(2-aminoethyl)-5-ethylpyrimidine-2,4-dione
CID 66330500
5-ethyl-1-[(4-ethylphenyl)methyl]pyrimidine-2,4-dione
CID 66330934
1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
CID 81117146
3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 64769849
1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
CID 83130711
carbon dioxide;4-ethyl-3-fluoroaniline
CID 158926193

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione (CID 66329706) is 1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione is CCc1cn(Cc2ccc(N)cc2F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The InChIKey is SKNKMLKTVAISFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-2-8-6-17(13(19)16-12(8)18)7-9-3-4-10(15)5-11(9)14/h3-6H,2,7,15H2,1H3,(H,16,18,19).
What are the key properties of 1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione has a molecular weight of 263.27 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 66329706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).