[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate

C22H21FN4O7S — CID 25041525

About [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate (PubChem CID 25041525) has the molecular formula C22H21FN4O7S and a molecular weight of 504.50 g/mol. Its IUPAC name is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
• PubChem CID: 25041525
• Molecular Formula: C22H21FN4O7S
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.11
• IUPAC Name: [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
• SMILES: Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1
• InChI: InChI=1S/C22H21FN4O7S/c1-13-10-15(23)6-9-17(13)35(32,33)25-16-7-4-14(5-8-16)21(30)34-12-19(28)24-18-11-20(29)27(3)22(31)26(18)2/h4-11,25H,12H2,1-3H3,(H,24,28)
• InChIKey: OTKKHXHPUDKDTB-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 145.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?

The IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate (CID 25041525) is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate.

What is the SMILES notation for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?

The canonical SMILES for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate is Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1.

What is the InChIKey of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?

The InChIKey is OTKKHXHPUDKDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O7S/c1-13-10-15(23)6-9-17(13)35(32,33)25-16-7-4-14(5-8-16)21(30)34-12-19(28)24-18-11-20(29)27(3)22(31)26(18)2/h4-11,25H,12H2,1-3H3,(H,24,28).

What are the key properties of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate?

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate has a molecular weight of 504.50 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25041525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).