[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate

C22H27BrN4O8S — CID 2550833

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Br)c(=O)n(C)c1=O
InChIInChI=1S/C22H27BrN4O8S/c1-13(2)11-27-19(24)18(20(29)25(3)22(27)31)17(28)12-35-21(30)15-10-14(4-5-16(15)23)36(32,33)26-6-8-34-9-7-26/h4-5,10,13H,6-9,11-12,24H2,1-3H3
InChIKeyCRVOLTLKMWRDCP-UHFFFAOYSA-N
MW587.45 g/mol
LogP0.61
Rot. Bonds8

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2550833) has the molecular formula C22H27BrN4O8S and a molecular weight of 587.45 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2550833
Molecular FormulaC22H27BrN4O8S
Molecular Weight587.45 g/mol
Exact Mass586.07
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Br)c(=O)n(C)c1=O
InChIInChI=1S/C22H27BrN4O8S/c1-13(2)11-27-19(24)18(20(29)25(3)22(27)31)17(28)12-35-21(30)15-10-14(4-5-16(15)23)36(32,33)26-6-8-34-9-7-26/h4-5,10,13H,6-9,11-12,24H2,1-3H3
InChIKeyCRVOLTLKMWRDCP-UHFFFAOYSA-N
XLogP0.61
TPSA160.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.45
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[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
[2-(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16343179
(1-Morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
CID 25162347
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2117740
[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-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2419223
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2645622
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2118286

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate (CID 2550833) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Br)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is CRVOLTLKMWRDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O8S/c1-13(2)11-27-19(24)18(20(29)25(3)22(27)31)17(28)12-35-21(30)15-10-14(4-5-16(15)23)36(32,33)26-6-8-34-9-7-26/h4-5,10,13H,6-9,11-12,24H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 587.45 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2550833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).