2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid

C9H13N3O4S — CID 54947709

IUPAC2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid
SMILESCc1nccc(CNS(=O)(=O)C(C)C(=O)O)n1
InChIInChI=1S/C9H13N3O4S/c1-6(9(13)14)17(15,16)11-5-8-3-4-10-7(2)12-8/h3-4,6,11H,5H2,1-2H3,(H,13,14)
InChIKeyUQPKGCGXEGFOOX-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.32
Rot. Bonds5

About 2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid

2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid (PubChem CID 54947709) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid
PubChem CID54947709
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid
SMILESCc1nccc(CNS(=O)(=O)C(C)C(=O)O)n1
InChIInChI=1S/C9H13N3O4S/c1-6(9(13)14)17(15,16)11-5-8-3-4-10-7(2)12-8/h3-4,6,11H,5H2,1-2H3,(H,13,14)
InChIKeyUQPKGCGXEGFOOX-UHFFFAOYSA-N
XLogP-0.32
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid
CID 103497934
2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 114897739
2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanesulfonamide
CID 79578505
3-[(2-methylpyrimidin-4-yl)methylamino]butanoic acid
CID 61015669
2-[(2-methoxy-4-pyridinyl)methylsulfamoyl]propanoic acid
CID 55141905
4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61126991
N-[(2-methylpyrimidin-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 61016997
N-[(2-methylpyrimidin-4-yl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723335
2-methyl-3-(methylamino)-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
CID 79202738
1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47328249
3-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 81259080
2-[(2-methylpyrimidin-4-yl)methylamino]hexanoic acid
CID 103241040

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid (CID 54947709) is 2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid is Cc1nccc(CNS(=O)(=O)C(C)C(=O)O)n1.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid?
The InChIKey is UQPKGCGXEGFOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-6(9(13)14)17(15,16)11-5-8-3-4-10-7(2)12-8/h3-4,6,11H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid?
2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid has a molecular weight of 259.29 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid is sourced from PubChem (CID 54947709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).