5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C16H16F3N3O3 — CID 1403133

IUPAC5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC/C(=N\c1cccc(C(F)(F)F)c1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H16F3N3O3/c1-4-11(12-13(23)21(2)15(25)22(3)14(12)24)20-10-7-5-6-9(8-10)16(17,18)19/h5-8,23H,4H2,1-3H3/b20-11+
InChIKeyOOIOAUBEVSSRGX-RGVLZGJSSA-N
MW355.32 g/mol
LogP2.34
Rot. Bonds3

About 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 1403133) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID1403133
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC/C(=N\c1cccc(C(F)(F)F)c1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H16F3N3O3/c1-4-11(12-13(23)21(2)15(25)22(3)14(12)24)20-10-7-5-6-9(8-10)16(17,18)19/h5-8,23H,4H2,1-3H3/b20-11+
InChIKeyOOIOAUBEVSSRGX-RGVLZGJSSA-N
XLogP2.34
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 1403133) is 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CC/C(=N\c1cccc(C(F)(F)F)c1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is OOIOAUBEVSSRGX-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-4-11(12-13(23)21(2)15(25)22(3)14(12)24)20-10-7-5-6-9(8-10)16(17,18)19/h5-8,23H,4H2,1-3H3/b20-11+.
What are the key properties of 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 355.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 1403133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).