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

C17H14BrN3O5S — CID 16543088

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1
InChIInChI=1S/C17H14BrN3O5S/c1-27(24,25)20-13-4-2-3-11(7-13)17(23)26-10-14-8-16(22)21-9-12(18)5-6-15(21)19-14/h2-9,20H,10H2,1H3
InChIKeyATTZYRXJBUKPOC-UHFFFAOYSA-N
MW452.29 g/mol
LogP2.19
Rot. Bonds5

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate (PubChem CID 16543088) 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-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate
PubChem CID16543088
Molecular FormulaC17H14BrN3O5S
Molecular Weight452.29 g/mol
Exact Mass450.98
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1
InChIInChI=1S/C17H14BrN3O5S/c1-27(24,25)20-13-4-2-3-11(7-13)17(23)26-10-14-8-16(22)21-9-12(18)5-6-15(21)19-14/h2-9,20H,10H2,1H3
InChIKeyATTZYRXJBUKPOC-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
CID 16530600
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 2715433
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522013
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate
CID 47018900
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7587753
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate
CID 4787099
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2102229
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-4-methylbenzoate
CID 2629506
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2078745
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 18199866
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429726

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate (CID 16543088) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1cccc(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-(methanesulfonamido)benzoate?
The InChIKey is ATTZYRXJBUKPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O5S/c1-27(24,25)20-13-4-2-3-11(7-13)17(23)26-10-14-8-16(22)21-9-12(18)5-6-15(21)19-14/h2-9,20H,10H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate has a molecular weight of 452.29 g/mol, XLogP of 2.19, 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-(methanesulfonamido)benzoate is sourced from PubChem (CID 16543088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).