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

C19H21BrN4O8S — CID 23851542

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

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 23851542) has the molecular formula C19H21BrN4O8S and a molecular weight of 545.37 g/mol. Its IUPAC name is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

• Compound Name: [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
• PubChem CID: 23851542
• Molecular Formula: C19H21BrN4O8S
• Molecular Weight: 545.37 g/mol
• Exact Mass: 544.03
• IUPAC Name: [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
• SMILES: Cn1c(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc(=O)n(C)c1=O
• InChI: InChI=1S/C19H21BrN4O8S/c1-22-15(10-17(26)23(2)19(22)28)21-16(25)11-32-18(27)12-3-4-13(20)14(9-12)33(29,30)24-5-7-31-8-6-24/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,25)
• InChIKey: YCJBRXVWESJDOU-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 146.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.37
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?

The IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 23851542) is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

What is the SMILES notation for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?

The canonical SMILES for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is Cn1c(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc(=O)n(C)c1=O.

What is the InChIKey of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?

The InChIKey is YCJBRXVWESJDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O8S/c1-22-15(10-17(26)23(2)19(22)28)21-16(25)11-32-18(27)12-3-4-13(20)14(9-12)33(29,30)24-5-7-31-8-6-24/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,25).

What are the key properties of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 545.37 g/mol, XLogP of -0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 23851542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).