[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C25H25ClN4O7S — CID 4846873

About [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 4846873) has the molecular formula C25H25ClN4O7S and a molecular weight of 561.02 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• PubChem CID: 4846873
• Molecular Formula: C25H25ClN4O7S
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.11
• IUPAC Name: [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• SMILES: CCCn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c(=O)n(C)c1=O
• InChI: InChI=1S/C25H25ClN4O7S/c1-3-11-29-22(27)21(23(32)28(2)25(29)34)19(31)14-37-24(33)16-8-9-17(26)20(13-16)38(35,36)30-12-10-15-6-4-5-7-18(15)30/h4-9,13H,3,10-12,14,27H2,1-2H3
• InChIKey: QSBUGDAAVJYCPH-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 150.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 4846873) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

What is the SMILES notation for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is CCCn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c(=O)n(C)c1=O.

What is the InChIKey of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The InChIKey is QSBUGDAAVJYCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O7S/c1-3-11-29-22(27)21(23(32)28(2)25(29)34)19(31)14-37-24(33)16-8-9-17(26)20(13-16)38(35,36)30-12-10-15-6-4-5-7-18(15)30/h4-9,13H,3,10-12,14,27H2,1-2H3.

What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 561.02 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4846873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).