(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate

C18H23N3O5S — CID 55477076

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCc1cc(=O)n2c(C)cccc2n1
InChIInChI=1S/C18H23N3O5S/c1-3-10-27(24,25)20-9-5-7-15(20)18(23)26-12-14-11-17(22)21-13(2)6-4-8-16(21)19-14/h4,6,8,11,15H,3,5,7,9-10,12H2,1-2H3
InChIKeyFNIXQUYQEVWMTK-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.25
Rot. Bonds6

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55477076) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
PubChem CID55477076
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCc1cc(=O)n2c(C)cccc2n1
InChIInChI=1S/C18H23N3O5S/c1-3-10-27(24,25)20-9-5-7-15(20)18(23)26-12-14-11-17(22)21-13(2)6-4-8-16(21)19-14/h4,6,8,11,15H,3,5,7,9-10,12H2,1-2H3
InChIKeyFNIXQUYQEVWMTK-UHFFFAOYSA-N
XLogP1.25
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-carbamoylphenyl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42929005
(4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate
CID 41489854
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065322
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 16565485
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate
CID 47083385
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 51659480
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42921046
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-butanoylpyrrolidine-2-carboxylate
CID 51966739
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 45352389
2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate
CID 27138899
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfonylmethyl)benzoate
CID 8836522
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648581

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate (CID 55477076) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate is CCCS(=O)(=O)N1CCCC1C(=O)OCc1cc(=O)n2c(C)cccc2n1.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is FNIXQUYQEVWMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-3-10-27(24,25)20-9-5-7-15(20)18(23)26-12-14-11-17(22)21-13(2)6-4-8-16(21)19-14/h4,6,8,11,15H,3,5,7,9-10,12H2,1-2H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55477076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).