1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H8F8N4O3 — CID 12056471

IUPAC1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESNn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccc(C(F)(F)F)cn3)c(F)cc2F)c1=O
InChIInChI=1S/C17H8F8N4O3/c18-8-3-9(19)11(32-13-2-1-7(6-27-13)16(20,21)22)4-10(8)28-14(30)5-12(17(23,24)25)29(26)15(28)31/h1-6H,26H2
InChIKeyZPQYOOROIWLUKO-UHFFFAOYSA-N
MW468.26 g/mol
LogP3.22
Rot. Bonds3

About 1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 12056471) has the molecular formula C17H8F8N4O3 and a molecular weight of 468.26 g/mol. Its IUPAC name is 1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID12056471
Molecular FormulaC17H8F8N4O3
Molecular Weight468.26 g/mol
Exact Mass468.05
IUPAC Name1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESNn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccc(C(F)(F)F)cn3)c(F)cc2F)c1=O
InChIInChI=1S/C17H8F8N4O3/c18-8-3-9(19)11(32-13-2-1-7(6-27-13)16(20,21)22)4-10(8)28-14(30)5-12(17(23,24)25)29(26)15(28)31/h1-6H,26H2
InChIKeyZPQYOOROIWLUKO-UHFFFAOYSA-N
XLogP3.22
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 12056471) is 1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Nn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccc(C(F)(F)F)cn3)c(F)cc2F)c1=O.
What is the InChIKey of 1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is ZPQYOOROIWLUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F8N4O3/c18-8-3-9(19)11(32-13-2-1-7(6-27-13)16(20,21)22)4-10(8)28-14(30)5-12(17(23,24)25)29(26)15(28)31/h1-6H,26H2.
What are the key properties of 1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 468.26 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2,4-difluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 12056471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).