methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate

C40H36F2N8O14 — CID 91230381

IUPACmethyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1N.COC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17FN4O8.C20H19FN4O6/c1-11-7-17(26)24(20(28)23(11)2)13-9-16(14(25(29)30)8-12(13)21)33-15-5-4-6-22-19(15)32-10-18(27)31-3;1-11-7-17(26)25(20(28)24(11)2)14-9-16(13(22)8-12(14)21)31-15-5-4-6-23-19(15)30-10-18(27)29-3/h4-9H,10H2,1-3H3;4-9H,10,22H2,1-3H3
InChIKeyPYGQPNAMXPJWCH-UHFFFAOYSA-N
MW890.77 g/mol
LogP2.94
Rot. Bonds13

About methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate

methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate (PubChem CID 91230381) has the molecular formula C40H36F2N8O14 and a molecular weight of 890.77 g/mol. Its IUPAC name is methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate
PubChem CID91230381
Molecular FormulaC40H36F2N8O14
Molecular Weight890.77 g/mol
Exact Mass890.23
IUPAC Namemethyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1N.COC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17FN4O8.C20H19FN4O6/c1-11-7-17(26)24(20(28)23(11)2)13-9-16(14(25(29)30)8-12(13)21)33-15-5-4-6-22-19(15)32-10-18(27)31-3;1-11-7-17(26)25(20(28)24(11)2)14-9-16(13(22)8-12(14)21)31-15-5-4-6-23-19(15)30-10-18(27)29-3/h4-9H,10H2,1-3H3;4-9H,10,22H2,1-3H3
InChIKeyPYGQPNAMXPJWCH-UHFFFAOYSA-N
XLogP2.94
TPSA272.46 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate (CID 91230381) is methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate is COC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1N.COC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate?
The InChIKey is PYGQPNAMXPJWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O8.C20H19FN4O6/c1-11-7-17(26)24(20(28)23(11)2)13-9-16(14(25(29)30)8-12(13)21)33-15-5-4-6-22-19(15)32-10-18(27)31-3;1-11-7-17(26)25(20(28)24(11)2)14-9-16(13(22)8-12(14)21)31-15-5-4-6-23-19(15)30-10-18(27)29-3/h4-9H,10H2,1-3H3;4-9H,10,22H2,1-3H3.
What are the key properties of methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate?
methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate has a molecular weight of 890.77 g/mol, XLogP of 2.94, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-amino-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methyl 2-[[3-[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluoro-2-nitrophenoxy]-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 91230381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).