5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

C15H8F9N3O — CID 159502998

IUPAC5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(-c2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C15H8F9N3O/c1-2-27-11(26-10(15(22,23)24)9(25)12(27)28)7-5-6(13(16,17)18)3-4-8(7)14(19,20)21/h2-5H,1,25H2
InChIKeyLZPYYMKLVKDVJG-UHFFFAOYSA-N
MW417.23 g/mol
LogP4.65
Rot. Bonds2

About 5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 159502998) has the molecular formula C15H8F9N3O and a molecular weight of 417.23 g/mol. Its IUPAC name is 5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID159502998
Molecular FormulaC15H8F9N3O
Molecular Weight417.23 g/mol
Exact Mass417.05
IUPAC Name5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(-c2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C15H8F9N3O/c1-2-27-11(26-10(15(22,23)24)9(25)12(27)28)7-5-6(13(16,17)18)3-4-8(7)14(19,20)21/h2-5H,1,25H2
InChIKeyLZPYYMKLVKDVJG-UHFFFAOYSA-N
XLogP4.65
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 159502998) is 5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is C=Cn1c(-c2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O.
What is the InChIKey of 5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is LZPYYMKLVKDVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F9N3O/c1-2-27-11(26-10(15(22,23)24)9(25)12(27)28)7-5-6(13(16,17)18)3-4-8(7)14(19,20)21/h2-5H,1,25H2.
What are the key properties of 5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 417.23 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 159502998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).