methyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate

C21H20FN3O6 — CID 21053869

IUPACmethyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1N
InChIInChI=1S/C21H20FN3O6/c1-12-8-19(26)25(21(28)24(12)2)15-10-18(14(23)9-13(15)22)31-17-7-5-4-6-16(17)30-11-20(27)29-3/h4-10H,11,23H2,1-3H3
InChIKeyQXVWFAQAZNYBMC-UHFFFAOYSA-N
MW429.40 g/mol
LogP1.91
Rot. Bonds6

About methyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate

methyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate (PubChem CID 21053869) has the molecular formula C21H20FN3O6 and a molecular weight of 429.40 g/mol. Its IUPAC name is methyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate
PubChem CID21053869
Molecular FormulaC21H20FN3O6
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Namemethyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1N
InChIInChI=1S/C21H20FN3O6/c1-12-8-19(26)25(21(28)24(12)2)15-10-18(14(23)9-13(15)22)31-17-7-5-4-6-16(17)30-11-20(27)29-3/h4-10H,11,23H2,1-3H3
InChIKeyQXVWFAQAZNYBMC-UHFFFAOYSA-N
XLogP1.91
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.91
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-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate (CID 21053869) is methyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate is COC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1N.
What is the InChIKey of methyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate?
The InChIKey is QXVWFAQAZNYBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O6/c1-12-8-19(26)25(21(28)24(12)2)15-10-18(14(23)9-13(15)22)31-17-7-5-4-6-16(17)30-11-20(27)29-3/h4-10H,11,23H2,1-3H3.
What are the key properties of methyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate?
methyl 2-[2-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate has a molecular weight of 429.40 g/mol, XLogP of 1.91, 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-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]acetate is sourced from PubChem (CID 21053869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).