5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

C13H8F7N3O — CID 161412465

IUPAC5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(-c2cccc(C(F)(F)F)c2F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C13H8F7N3O/c1-23-10(22-9(13(18,19)20)8(21)11(23)24)5-3-2-4-6(7(5)14)12(15,16)17/h2-4H,21H2,1H3
InChIKeyVVQQLHNZRWDDPZ-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.21
Rot. Bonds1

About 5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 161412465) has the molecular formula C13H8F7N3O and a molecular weight of 355.21 g/mol. Its IUPAC name is 5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID161412465
Molecular FormulaC13H8F7N3O
Molecular Weight355.21 g/mol
Exact Mass355.06
IUPAC Name5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(-c2cccc(C(F)(F)F)c2F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C13H8F7N3O/c1-23-10(22-9(13(18,19)20)8(21)11(23)24)5-3-2-4-6(7(5)14)12(15,16)17/h2-4H,21H2,1H3
InChIKeyVVQQLHNZRWDDPZ-UHFFFAOYSA-N
XLogP3.21
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-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-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (CID 161412465) is 5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is Cn1c(-c2cccc(C(F)(F)F)c2F)nc(C(F)(F)F)c(N)c1=O.
What is the InChIKey of 5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is VVQQLHNZRWDDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F7N3O/c1-23-10(22-9(13(18,19)20)8(21)11(23)24)5-3-2-4-6(7(5)14)12(15,16)17/h2-4H,21H2,1H3.
What are the key properties of 5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 355.21 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 161412465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).