methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate

C21H13F4N3O6 — CID 23523829

IUPACmethyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2C#N)cc1
InChIInChI=1S/C21H13F4N3O6/c1-32-19(30)10-33-12-2-4-13(5-3-12)34-16-7-15(14(22)6-11(16)9-26)28-18(29)8-17(21(23,24)25)27-20(28)31/h2-8H,10H2,1H3,(H,27,31)
InChIKeyFFMDODYJOMHJHZ-UHFFFAOYSA-N
MW479.34 g/mol
LogP2.90
Rot. Bonds6

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

methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate (PubChem CID 23523829) has the molecular formula C21H13F4N3O6 and a molecular weight of 479.34 g/mol. Its IUPAC name is methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate
PubChem CID23523829
Molecular FormulaC21H13F4N3O6
Molecular Weight479.34 g/mol
Exact Mass479.07
IUPAC Namemethyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2C#N)cc1
InChIInChI=1S/C21H13F4N3O6/c1-32-19(30)10-33-12-2-4-13(5-3-12)34-16-7-15(14(22)6-11(16)9-26)28-18(29)8-17(21(23,24)25)27-20(28)31/h2-8H,10H2,1H3,(H,27,31)
InChIKeyFFMDODYJOMHJHZ-UHFFFAOYSA-N
XLogP2.90
TPSA123.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 18619210
3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 18403007
4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol
CID 157162353
(E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide
CID 67082158
5-fluoro-2-[5-fluoro-2-(2-oxopropoxy)phenoxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 174177081
2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178580
4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
CID 156716106
[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate
CID 23160431
1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-3-methyl-2,6-dioxopyrimidine-4-carboxamide
CID 22991867
3-[2-fluoro-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 153426107
ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate
CID 15477574
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile
CID 156716033

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate (CID 23523829) is methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate is COC(=O)COc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2C#N)cc1.
What is the InChIKey of methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate?
The InChIKey is FFMDODYJOMHJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O6/c1-32-19(30)10-33-12-2-4-13(5-3-12)34-16-7-15(14(22)6-11(16)9-26)28-18(29)8-17(21(23,24)25)27-20(28)31/h2-8H,10H2,1H3,(H,27,31).
What are the key properties of methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate?
methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate has a molecular weight of 479.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate is sourced from PubChem (CID 23523829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).