2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid

C16H11ClF6N2O5 — CID 21270745

IUPAC2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid
SMILESCOc1nc(C(F)(F)C(F)(F)F)cc(=O)n1-c1cc(COCC(=O)O)c(Cl)cc1F
InChIInChI=1S/C16H11ClF6N2O5/c1-29-14-24-11(15(19,20)16(21,22)23)4-12(26)25(14)10-2-7(5-30-6-13(27)28)8(17)3-9(10)18/h2-4H,5-6H2,1H3,(H,27,28)
InChIKeyUUVVUUHUWRHXBM-UHFFFAOYSA-N
MW460.71 g/mol
LogP3.29
Rot. Bonds7

About 2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid

2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid (PubChem CID 21270745) has the molecular formula C16H11ClF6N2O5 and a molecular weight of 460.71 g/mol. Its IUPAC name is 2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid
PubChem CID21270745
Molecular FormulaC16H11ClF6N2O5
Molecular Weight460.71 g/mol
Exact Mass460.03
IUPAC Name2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid
SMILESCOc1nc(C(F)(F)C(F)(F)F)cc(=O)n1-c1cc(COCC(=O)O)c(Cl)cc1F
InChIInChI=1S/C16H11ClF6N2O5/c1-29-14-24-11(15(19,20)16(21,22)23)4-12(26)25(14)10-2-7(5-30-6-13(27)28)8(17)3-9(10)18/h2-4H,5-6H2,1H3,(H,27,28)
InChIKeyUUVVUUHUWRHXBM-UHFFFAOYSA-N
XLogP3.29
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.71
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate
CID 21270779
[2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate
CID 70409742
propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270698
propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270796
2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 167464716
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one
CID 21270770
3-(4-chloro-2-fluoro-5-hydroxyphenyl)-2-propoxy-6-(trifluoromethyl)pyrimidin-4-one
CID 21270716
2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
CID 23042380
ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270749
2-[(2-chloro-5-fluorophenyl)methoxy]acetic acid
CID 102615107
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate
CID 18788059

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid?
The IUPAC name of 2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid (CID 21270745) is 2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid?
The canonical SMILES for 2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid is COc1nc(C(F)(F)C(F)(F)F)cc(=O)n1-c1cc(COCC(=O)O)c(Cl)cc1F.
What is the InChIKey of 2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid?
The InChIKey is UUVVUUHUWRHXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF6N2O5/c1-29-14-24-11(15(19,20)16(21,22)23)4-12(26)25(14)10-2-7(5-30-6-13(27)28)8(17)3-9(10)18/h2-4H,5-6H2,1H3,(H,27,28).
What are the key properties of 2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid?
2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid has a molecular weight of 460.71 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]phenyl]methoxy]acetic acid is sourced from PubChem (CID 21270745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).