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

C17H14BrN3O5S — CID 2100619

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1
InChIInChI=1S/C17H14BrN3O5S/c1-19-27(24,25)14-4-2-3-11(7-14)17(23)26-10-13-8-16(22)21-9-12(18)5-6-15(21)20-13/h2-9,19H,10H2,1H3
InChIKeyVSDOZKUBBYNSHF-UHFFFAOYSA-N
MW452.29 g/mol
LogP1.72
Rot. Bonds5

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate (PubChem CID 2100619) has the molecular formula C17H14BrN3O5S and a molecular weight of 452.29 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate
PubChem CID2100619
Molecular FormulaC17H14BrN3O5S
Molecular Weight452.29 g/mol
Exact Mass450.98
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1
InChIInChI=1S/C17H14BrN3O5S/c1-19-27(24,25)14-4-2-3-11(7-14)17(23)26-10-13-8-16(22)21-9-12(18)5-6-15(21)20-13/h2-9,19H,10H2,1H3
InChIKeyVSDOZKUBBYNSHF-UHFFFAOYSA-N
XLogP1.72
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate (CID 2100619) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate?
The InChIKey is VSDOZKUBBYNSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O5S/c1-19-27(24,25)14-4-2-3-11(7-14)17(23)26-10-13-8-16(22)21-9-12(18)5-6-15(21)20-13/h2-9,19H,10H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate has a molecular weight of 452.29 g/mol, XLogP of 1.72, 5 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 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2100619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).