(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate

C24H20BrN3O5S — CID 16530600

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 16530600) has the molecular formula C24H20BrN3O5S and a molecular weight of 542.41 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
• PubChem CID: 16530600
• Molecular Formula: C24H20BrN3O5S
• Molecular Weight: 542.41 g/mol
• Exact Mass: 541.03
• IUPAC Name: (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
• SMILES: Cc1cccc(NS(=O)(=O)c2cc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)ccc2C)c1
• InChI: InChI=1S/C24H20BrN3O5S/c1-15-4-3-5-19(10-15)27-34(31,32)21-11-17(7-6-16(21)2)24(30)33-14-20-12-23(29)28-13-18(25)8-9-22(28)26-20/h3-13,27H,14H2,1-2H3
• InChIKey: NHDUEVQQNGACQU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 106.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.41
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?

The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate (CID 16530600) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate.

What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?

The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2cc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)ccc2C)c1.

What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?

The InChIKey is NHDUEVQQNGACQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O5S/c1-15-4-3-5-19(10-15)27-34(31,32)21-11-17(7-6-16(21)2)24(30)33-14-20-12-23(29)28-13-18(25)8-9-22(28)26-20/h3-13,27H,14H2,1-2H3.

What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 542.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 16530600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).