methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate

C13H19N5O5S — CID 95988608

IUPACmethyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
InChIInChI=1S/C13H19N5O5S/c1-8-7-9(2)15-12(14-8)16-13(20)17-24(21,22)18-6-4-5-10(18)11(19)23-3/h7,10H,4-6H2,1-3H3,(H2,14,15,16,17,20)/t10-/m1/s1
InChIKeyWRXLGHQVPOMLRH-SNVBAGLBSA-N
MW357.39 g/mol
LogP0.10
Rot. Bonds4

About methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate (PubChem CID 95988608) has the molecular formula C13H19N5O5S and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate
PubChem CID95988608
Molecular FormulaC13H19N5O5S
Molecular Weight357.39 g/mol
Exact Mass357.11
IUPAC Namemethyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
InChIInChI=1S/C13H19N5O5S/c1-8-7-9(2)15-12(14-8)16-13(20)17-24(21,22)18-6-4-5-10(18)11(19)23-3/h7,10H,4-6H2,1-3H3,(H2,14,15,16,17,20)/t10-/m1/s1
InChIKeyWRXLGHQVPOMLRH-SNVBAGLBSA-N
XLogP0.10
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R)-1-(methoxycarbonylsulfamoyl)pyrrolidine-2-carboxylate
CID 104929274
1-(4,6-dimethylpyrimidin-2-yl)-3-(dimethylsulfamoyl)urea
CID 13191141
methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409906
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925
(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 39854859
methyl 1-(2-methylpropylsulfamoyl)piperidine-2-carboxylate
CID 114816360
methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 93038597
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-cyclopropylsulfonylpiperidine-2-carboxylate
CID 79033025
methyl 1-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate
CID 62026541
methyl (2R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylate
CID 103847980

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate (CID 95988608) is methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1.
What is the InChIKey of methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate?
The InChIKey is WRXLGHQVPOMLRH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N5O5S/c1-8-7-9(2)15-12(14-8)16-13(20)17-24(21,22)18-6-4-5-10(18)11(19)23-3/h7,10H,4-6H2,1-3H3,(H2,14,15,16,17,20)/t10-/m1/s1.
What are the key properties of methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 95988608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).