[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

C17H17F2N3O7 — CID 3979174

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC(F)F
InChIInChI=1S/C17H17F2N3O7/c1-21-13(20)12(14(24)22(2)17(21)26)9(23)7-28-15(25)8-4-5-10(29-16(18)19)11(6-8)27-3/h4-6,16H,7,20H2,1-3H3
InChIKeyVSDHDGBYUBMHQC-UHFFFAOYSA-N
MW413.33 g/mol
LogP0.32
Rot. Bonds7

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 3979174) has the molecular formula C17H17F2N3O7 and a molecular weight of 413.33 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID3979174
Molecular FormulaC17H17F2N3O7
Molecular Weight413.33 g/mol
Exact Mass413.10
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC(F)F
InChIInChI=1S/C17H17F2N3O7/c1-21-13(20)12(14(24)22(2)17(21)26)9(23)7-28-15(25)8-4-5-10(29-16(18)19)11(6-8)27-3/h4-6,16H,7,20H2,1-3H3
InChIKeyVSDHDGBYUBMHQC-UHFFFAOYSA-N
XLogP0.32
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate with MolForge

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 3325354
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2410558
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011633
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2116726
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3947379
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 3302099
ethyl 4-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4855622
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-iodobenzoate
CID 2476680
6-amino-5-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55351827
[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 9467947
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate
CID 2352495
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 2469228

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 3979174) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC(F)F.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is VSDHDGBYUBMHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O7/c1-21-13(20)12(14(24)22(2)17(21)26)9(23)7-28-15(25)8-4-5-10(29-16(18)19)11(6-8)27-3/h4-6,16H,7,20H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 413.33 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 3979174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).