methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate

C21H17F4N3O6 — CID 18759317

IUPACmethyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1N
InChIInChI=1S/C21H17F4N3O6/c1-27-17(21(23,24)25)9-18(29)28(20(27)31)13-8-16(12(26)7-11(13)22)34-15-6-4-3-5-14(15)33-10-19(30)32-2/h3-9H,10,26H2,1-2H3
InChIKeyPSOAUSIYDUCHRD-UHFFFAOYSA-N
MW483.37 g/mol
LogP2.62
Rot. Bonds6

About methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate

methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate (PubChem CID 18759317) has the molecular formula C21H17F4N3O6 and a molecular weight of 483.37 g/mol. Its IUPAC name is methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
PubChem CID18759317
Molecular FormulaC21H17F4N3O6
Molecular Weight483.37 g/mol
Exact Mass483.11
IUPAC Namemethyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1N
InChIInChI=1S/C21H17F4N3O6/c1-27-17(21(23,24)25)9-18(29)28(20(27)31)13-8-16(12(26)7-11(13)22)34-15-6-4-3-5-14(15)33-10-19(30)32-2/h3-9H,10,26H2,1-2H3
InChIKeyPSOAUSIYDUCHRD-UHFFFAOYSA-N
XLogP2.62
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate (CID 18759317) is methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate is COC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1N.
What is the InChIKey of methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate?
The InChIKey is PSOAUSIYDUCHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O6/c1-27-17(21(23,24)25)9-18(29)28(20(27)31)13-8-16(12(26)7-11(13)22)34-15-6-4-3-5-14(15)33-10-19(30)32-2/h3-9H,10,26H2,1-2H3.
What are the key properties of methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate?
methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate has a molecular weight of 483.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate is sourced from PubChem (CID 18759317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).