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

C17H7Cl2F7N4O3 — CID 12056477

IUPAC1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESNn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ncc(Cl)cc3C(F)(F)F)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H7Cl2F7N4O3/c18-6-1-7(16(21,22)23)14(28-5-6)33-11-3-10(9(20)2-8(11)19)29-13(31)4-12(17(24,25)26)30(27)15(29)32/h1-5H,27H2
InChIKeyWDLSWWFPJIOVIA-UHFFFAOYSA-N
MW519.16 g/mol
LogP4.38
Rot. Bonds3

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

1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 12056477) has the molecular formula C17H7Cl2F7N4O3 and a molecular weight of 519.16 g/mol. Its IUPAC name is 1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID12056477
Molecular FormulaC17H7Cl2F7N4O3
Molecular Weight519.16 g/mol
Exact Mass517.98
IUPAC Name1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESNn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ncc(Cl)cc3C(F)(F)F)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H7Cl2F7N4O3/c18-6-1-7(16(21,22)23)14(28-5-6)33-11-3-10(9(20)2-8(11)19)29-13(31)4-12(17(24,25)26)30(27)15(29)32/h1-5H,27H2
InChIKeyWDLSWWFPJIOVIA-UHFFFAOYSA-N
XLogP4.38
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.16
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 12056477) is 1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Nn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ncc(Cl)cc3C(F)(F)F)c(Cl)cc2F)c1=O.
What is the InChIKey of 1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is WDLSWWFPJIOVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl2F7N4O3/c18-6-1-7(16(21,22)23)14(28-5-6)33-11-3-10(9(20)2-8(11)19)29-13(31)4-12(17(24,25)26)30(27)15(29)32/h1-5H,27H2.
What are the key properties of 1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 519.16 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 12056477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).