3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C16H7ClF5N3O3 — CID 12056185

IUPAC3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1cc(Oc2cccc(F)n2)c(Cl)cc1F
InChIInChI=1S/C16H7ClF5N3O3/c17-7-4-8(18)9(5-10(7)28-13-3-1-2-12(19)24-13)25-14(26)6-11(16(20,21)22)23-15(25)27/h1-6H,(H,23,27)
InChIKeyXCOCLXILJJYKDW-UHFFFAOYSA-N
MW419.69 g/mol
LogP3.66
Rot. Bonds3

About 3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 12056185) has the molecular formula C16H7ClF5N3O3 and a molecular weight of 419.69 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID12056185
Molecular FormulaC16H7ClF5N3O3
Molecular Weight419.69 g/mol
Exact Mass419.01
IUPAC Name3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1cc(Oc2cccc(F)n2)c(Cl)cc1F
InChIInChI=1S/C16H7ClF5N3O3/c17-7-4-8(18)9(5-10(7)28-13-3-1-2-12(19)24-13)25-14(26)6-11(16(20,21)22)23-15(25)27/h1-6H,(H,23,27)
InChIKeyXCOCLXILJJYKDW-UHFFFAOYSA-N
XLogP3.66
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.69
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 12056185) is 3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1cc(Oc2cccc(F)n2)c(Cl)cc1F.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is XCOCLXILJJYKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF5N3O3/c17-7-4-8(18)9(5-10(7)28-13-3-1-2-12(19)24-13)25-14(26)6-11(16(20,21)22)23-15(25)27/h1-6H,(H,23,27).
What are the key properties of 3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 419.69 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 12056185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).