3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one

C13H7Cl2F6N3O — CID 19821793

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCNc1nc(C(F)(F)F)cc(=O)n1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7Cl2F6N3O/c1-22-11-23-8(13(19,20)21)4-9(25)24(11)10-6(14)2-5(3-7(10)15)12(16,17)18/h2-4H,1H3,(H,22,23)
InChIKeyAZDFWFIFZLWGCW-UHFFFAOYSA-N
MW406.11 g/mol
LogP4.62
Rot. Bonds2

About 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one

3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 19821793) has the molecular formula C13H7Cl2F6N3O and a molecular weight of 406.11 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID19821793
Molecular FormulaC13H7Cl2F6N3O
Molecular Weight406.11 g/mol
Exact Mass404.99
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCNc1nc(C(F)(F)F)cc(=O)n1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7Cl2F6N3O/c1-22-11-23-8(13(19,20)21)4-9(25)24(11)10-6(14)2-5(3-7(10)15)12(16,17)18/h2-4H,1H3,(H,22,23)
InChIKeyAZDFWFIFZLWGCW-UHFFFAOYSA-N
XLogP4.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.11
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one (CID 19821793) is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one is CNc1nc(C(F)(F)F)cc(=O)n1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is AZDFWFIFZLWGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F6N3O/c1-22-11-23-8(13(19,20)21)4-9(25)24(11)10-6(14)2-5(3-7(10)15)12(16,17)18/h2-4H,1H3,(H,22,23).
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one?
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 406.11 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 19821793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).