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

C24H20BrN3O6S — CID 2102229

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C24H20BrN3O6S/c1-27(20-5-3-4-6-21(20)33-2)35(31,32)19-10-7-16(8-11-19)24(30)34-15-18-13-23(29)28-14-17(25)9-12-22(28)26-18/h3-14H,15H2,1-2H3
InChIKeySLMWQIUFTHVIEE-UHFFFAOYSA-N
MW558.41 g/mol
LogP3.65
Rot. Bonds7

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2102229) has the molecular formula C24H20BrN3O6S and a molecular weight of 558.41 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2102229
Molecular FormulaC24H20BrN3O6S
Molecular Weight558.41 g/mol
Exact Mass557.03
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C24H20BrN3O6S/c1-27(20-5-3-4-6-21(20)33-2)35(31,32)19-10-7-16(8-11-19)24(30)34-15-18-13-23(29)28-14-17(25)9-12-22(28)26-18/h3-14H,15H2,1-2H3
InChIKeySLMWQIUFTHVIEE-UHFFFAOYSA-N
XLogP3.65
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522013
(2-methyl-1,3-thiazol-4-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2595353
(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 3-(methanesulfonamido)benzoate
CID 16543088
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 2715433
(3-methylphenyl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18205883
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate
CID 2715439
(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 2-hydroxy-5-methoxybenzoate
CID 7429726
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7680253

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2102229) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is SLMWQIUFTHVIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O6S/c1-27(20-5-3-4-6-21(20)33-2)35(31,32)19-10-7-16(8-11-19)24(30)34-15-18-13-23(29)28-14-17(25)9-12-22(28)26-18/h3-14H,15H2,1-2H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 558.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2102229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).