[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate

C25H28N4O9S — CID 2642019

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 2642019) has the molecular formula C25H28N4O9S and a molecular weight of 560.59 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
• PubChem CID: 2642019
• Molecular Formula: C25H28N4O9S
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.16
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
• SMILES: CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)cc1
• InChI: InChI=1S/C25H28N4O9S/c1-5-36-17-10-12-19(13-11-17)39(34,35)29(4)16-6-8-18(9-7-16)37-15-21(31)38-14-20(30)22-23(26)27(2)25(33)28(3)24(22)32/h6-13H,5,14-15,26H2,1-4H3
• InChIKey: QHLPTPSHNBOZNC-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 169.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate (CID 2642019) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate is CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)cc1.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?

The InChIKey is QHLPTPSHNBOZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O9S/c1-5-36-17-10-12-19(13-11-17)39(34,35)29(4)16-6-8-18(9-7-16)37-15-21(31)38-14-20(30)22-23(26)27(2)25(33)28(3)24(22)32/h6-13H,5,14-15,26H2,1-4H3.

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 560.59 g/mol, XLogP of 0.69, 11 rotatable bonds, 1 hydrogen bond donors, and 12 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-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 2642019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).