3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C13H10F4N4O2 — CID 20661993

IUPAC3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=Nc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1N
InChIInChI=1S/C13H10F4N4O2/c1-19-8-3-6(14)9(4-7(8)18)21-11(22)5-10(13(15,16)17)20(2)12(21)23/h3-5H,1,18H2,2H3
InChIKeyZVZFEFMVFMXOJO-UHFFFAOYSA-N
MW330.24 g/mol
LogP1.61
Rot. Bonds2

About 3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20661993) has the molecular formula C13H10F4N4O2 and a molecular weight of 330.24 g/mol. Its IUPAC name is 3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20661993
Molecular FormulaC13H10F4N4O2
Molecular Weight330.24 g/mol
Exact Mass330.07
IUPAC Name3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=Nc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1N
InChIInChI=1S/C13H10F4N4O2/c1-19-8-3-6(14)9(4-7(8)18)21-11(22)5-10(13(15,16)17)20(2)12(21)23/h3-5H,1,18H2,2H3
InChIKeyZVZFEFMVFMXOJO-UHFFFAOYSA-N
XLogP1.61
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20661993) is 3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C=Nc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1N.
What is the InChIKey of 3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is ZVZFEFMVFMXOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N4O2/c1-19-8-3-6(14)9(4-7(8)18)21-11(22)5-10(13(15,16)17)20(2)12(21)23/h3-5H,1,18H2,2H3.
What are the key properties of 3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 330.24 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-fluoro-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20661993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).