4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid

C13H15N3O4S — CID 22713664

IUPAC4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCCS(=O)(=O)c1ncc(C)c(-c2c[nH]c(C(=O)O)c2)n1
InChIInChI=1S/C13H15N3O4S/c1-3-4-21(19,20)13-15-6-8(2)11(16-13)9-5-10(12(17)18)14-7-9/h5-7,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyYIZSOAVOYOFRMY-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.66
Rot. Bonds5

About 4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid

4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 22713664) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID22713664
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCCS(=O)(=O)c1ncc(C)c(-c2c[nH]c(C(=O)O)c2)n1
InChIInChI=1S/C13H15N3O4S/c1-3-4-21(19,20)13-15-6-8(2)11(16-13)9-5-10(12(17)18)14-7-9/h5-7,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyYIZSOAVOYOFRMY-UHFFFAOYSA-N
XLogP1.66
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid (CID 22713664) is 4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid is CCCS(=O)(=O)c1ncc(C)c(-c2c[nH]c(C(=O)O)c2)n1.
What is the InChIKey of 4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is YIZSOAVOYOFRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-3-4-21(19,20)13-15-6-8(2)11(16-13)9-5-10(12(17)18)14-7-9/h5-7,14H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid?
4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-propylsulfonylpyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22713664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).