3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid

C9H9N3O4S — CID 156889877

IUPAC3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid
SMILESCCS(=O)(=O)c1c(C(=O)O)nc2ncccn12
InChIInChI=1S/C9H9N3O4S/c1-2-17(15,16)7-6(8(13)14)11-9-10-4-3-5-12(7)9/h3-5H,2H2,1H3,(H,13,14)
InChIKeyPDSWCLZKYXKPJQ-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.22
Rot. Bonds3

About 3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid

3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid (PubChem CID 156889877) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is 3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid
PubChem CID156889877
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid
SMILESCCS(=O)(=O)c1c(C(=O)O)nc2ncccn12
InChIInChI=1S/C9H9N3O4S/c1-2-17(15,16)7-6(8(13)14)11-9-10-4-3-5-12(7)9/h3-5H,2H2,1H3,(H,13,14)
InChIKeyPDSWCLZKYXKPJQ-UHFFFAOYSA-N
XLogP0.22
TPSA101.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid (CID 156889877) is 3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid is CCS(=O)(=O)c1c(C(=O)O)nc2ncccn12.
What is the InChIKey of 3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid?
The InChIKey is PDSWCLZKYXKPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c1-2-17(15,16)7-6(8(13)14)11-9-10-4-3-5-12(7)9/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid?
3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid has a molecular weight of 255.25 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonylimidazo[1,2-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 156889877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).