[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C19H21FN4O8S — CID 2117740

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(=O)n(C)c1=O
InChIInChI=1S/C19H21FN4O8S/c1-22-16(21)15(17(26)23(2)19(22)28)14(25)10-32-18(27)12-9-11(3-4-13(12)20)33(29,30)24-5-7-31-8-6-24/h3-4,9H,5-8,10,21H2,1-2H3
InChIKeyOWJOJLGBNZKNGE-UHFFFAOYSA-N
MW484.46 g/mol
LogP-1.13
Rot. Bonds6

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2117740) has the molecular formula C19H21FN4O8S and a molecular weight of 484.46 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2117740
Molecular FormulaC19H21FN4O8S
Molecular Weight484.46 g/mol
Exact Mass484.11
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(=O)n(C)c1=O
InChIInChI=1S/C19H21FN4O8S/c1-22-16(21)15(17(26)23(2)19(22)28)14(25)10-32-18(27)12-9-11(3-4-13(12)20)33(29,30)24-5-7-31-8-6-24/h3-4,9H,5-8,10,21H2,1-2H3
InChIKeyOWJOJLGBNZKNGE-UHFFFAOYSA-N
XLogP-1.13
TPSA160.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2115976
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2116723
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2346972
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2355601
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3302102
ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4845131
[2-(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16343179
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2361430
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2370505
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate
CID 2550833
[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4846547
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2405135

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 2117740) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is OWJOJLGBNZKNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O8S/c1-22-16(21)15(17(26)23(2)19(22)28)14(25)10-32-18(27)12-9-11(3-4-13(12)20)33(29,30)24-5-7-31-8-6-24/h3-4,9H,5-8,10,21H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 484.46 g/mol, XLogP of -1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2117740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).