methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate

C21H17F4N5O8 — CID 18619268

IUPACmethyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate
SMILESCOC(=O)C(C)Oc1nc(C)ncc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17F4N5O8/c1-9(19(32)36-4)37-18-15(8-26-10(2)27-18)38-14-6-12(11(22)5-13(14)30(34)35)29-17(31)7-16(21(23,24)25)28(3)20(29)33/h5-9H,1-4H3
InChIKeyRLURVDVGDLVDIU-UHFFFAOYSA-N
MW543.39 g/mol
LogP2.43
Rot. Bonds7

About methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate

methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate (PubChem CID 18619268) has the molecular formula C21H17F4N5O8 and a molecular weight of 543.39 g/mol. Its IUPAC name is methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate
PubChem CID18619268
Molecular FormulaC21H17F4N5O8
Molecular Weight543.39 g/mol
Exact Mass543.10
IUPAC Namemethyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate
SMILESCOC(=O)C(C)Oc1nc(C)ncc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17F4N5O8/c1-9(19(32)36-4)37-18-15(8-26-10(2)27-18)38-14-6-12(11(22)5-13(14)30(34)35)29-17(31)7-16(21(23,24)25)28(3)20(29)33/h5-9H,1-4H3
InChIKeyRLURVDVGDLVDIU-UHFFFAOYSA-N
XLogP2.43
TPSA157.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate?
The IUPAC name of methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate (CID 18619268) is methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate.
What is the SMILES notation for methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate?
The canonical SMILES for methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate is COC(=O)C(C)Oc1nc(C)ncc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate?
The InChIKey is RLURVDVGDLVDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O8/c1-9(19(32)36-4)37-18-15(8-26-10(2)27-18)38-14-6-12(11(22)5-13(14)30(34)35)29-17(31)7-16(21(23,24)25)28(3)20(29)33/h5-9H,1-4H3.
What are the key properties of methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate?
methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate has a molecular weight of 543.39 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-nitrophenoxy]-2-methylpyrimidin-4-yl]oxypropanoate is sourced from PubChem (CID 18619268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).