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

C17H10ClF4N3O4 — CID 11654910

IUPAC3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccc[nH]c3=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H10ClF4N3O4/c1-24-13(17(20,21)22)7-14(26)25(16(24)28)10-6-12(8(18)5-9(10)19)29-11-3-2-4-23-15(11)27/h2-7H,1H3,(H,23,27)
InChIKeyUDEKVJGLGNAUNN-UHFFFAOYSA-N
MW431.73 g/mol
LogP2.83
Rot. Bonds3

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

3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 11654910) has the molecular formula C17H10ClF4N3O4 and a molecular weight of 431.73 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID11654910
Molecular FormulaC17H10ClF4N3O4
Molecular Weight431.73 g/mol
Exact Mass431.03
IUPAC Name3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccc[nH]c3=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H10ClF4N3O4/c1-24-13(17(20,21)22)7-14(26)25(16(24)28)10-6-12(8(18)5-9(10)19)29-11-3-2-4-23-15(11)27/h2-7H,1H3,(H,23,27)
InChIKeyUDEKVJGLGNAUNN-UHFFFAOYSA-N
XLogP2.83
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.73
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 11654910) is 3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccc[nH]c3=O)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is UDEKVJGLGNAUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4N3O4/c1-24-13(17(20,21)22)7-14(26)25(16(24)28)10-6-12(8(18)5-9(10)19)29-11-3-2-4-23-15(11)27/h2-7H,1H3,(H,23,27).
What are the key properties of 3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 431.73 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[(2-oxo-1H-pyridin-3-yl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11654910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).