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

C20H19BrFN3O5S — CID 2103395

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)ccc1F
InChIInChI=1S/C20H19BrFN3O5S/c1-3-24(4-2)31(28,29)17-9-13(5-7-16(17)22)20(27)30-12-15-10-19(26)25-11-14(21)6-8-18(25)23-15/h5-11H,3-4,12H2,1-2H3
InChIKeyHYYXJPSZBZGQSC-UHFFFAOYSA-N
MW512.36 g/mol
LogP2.98
Rot. Bonds7

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 2103395) has the molecular formula C20H19BrFN3O5S and a molecular weight of 512.36 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID2103395
Molecular FormulaC20H19BrFN3O5S
Molecular Weight512.36 g/mol
Exact Mass511.02
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)ccc1F
InChIInChI=1S/C20H19BrFN3O5S/c1-3-24(4-2)31(28,29)17-9-13(5-7-16(17)22)20(27)30-12-15-10-19(26)25-11-14(21)6-8-18(25)23-15/h5-11H,3-4,12H2,1-2H3
InChIKeyHYYXJPSZBZGQSC-UHFFFAOYSA-N
XLogP2.98
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate with MolForge

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Related Compounds

(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfamoyl)benzoate
CID 2100619
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 3643231
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 5127363
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)benzoate
CID 16276752
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate
CID 2640342
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate
CID 2640549
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate
CID 2645618
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 2715433
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4037195
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4660797
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,4-difluorobenzoate
CID 7542386
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate
CID 7678801

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 2103395) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)ccc1F.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is HYYXJPSZBZGQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O5S/c1-3-24(4-2)31(28,29)17-9-13(5-7-16(17)22)20(27)30-12-15-10-19(26)25-11-14(21)6-8-18(25)23-15/h5-11H,3-4,12H2,1-2H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 512.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 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-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 2103395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).