methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate

C21H16BrF4N3O7 — CID 156846104

IUPACmethyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate
SMILESCOC(=O)C(OC)Oc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C21H16BrF4N3O7/c1-28-15(21(24,25)26)9-16(30)29(20(28)32)12-8-14(10(22)7-11(12)23)35-13-5-4-6-27-17(13)36-19(34-3)18(31)33-2/h4-9,19H,1-3H3
InChIKeyBNJDSAXRTOUGMQ-UHFFFAOYSA-N
MW578.27 g/mol
LogP3.17
Rot. Bonds7

About methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate

methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate (PubChem CID 156846104) has the molecular formula C21H16BrF4N3O7 and a molecular weight of 578.27 g/mol. Its IUPAC name is methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate
PubChem CID156846104
Molecular FormulaC21H16BrF4N3O7
Molecular Weight578.27 g/mol
Exact Mass577.01
IUPAC Namemethyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate
SMILESCOC(=O)C(OC)Oc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C21H16BrF4N3O7/c1-28-15(21(24,25)26)9-16(30)29(20(28)32)12-8-14(10(22)7-11(12)23)35-13-5-4-6-27-17(13)36-19(34-3)18(31)33-2/h4-9,19H,1-3H3
InChIKeyBNJDSAXRTOUGMQ-UHFFFAOYSA-N
XLogP3.17
TPSA110.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate?
The IUPAC name of methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate (CID 156846104) is methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate.
What is the SMILES notation for methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate?
The canonical SMILES for methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate is COC(=O)C(OC)Oc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate?
The InChIKey is BNJDSAXRTOUGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF4N3O7/c1-28-15(21(24,25)26)9-16(30)29(20(28)32)12-8-14(10(22)7-11(12)23)35-13-5-4-6-27-17(13)36-19(34-3)18(31)33-2/h4-9,19H,1-3H3.
What are the key properties of methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate?
methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate has a molecular weight of 578.27 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]-2-methoxyacetate is sourced from PubChem (CID 156846104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).