2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C13H18N6O4S — CID 123488737

IUPAC2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(Cc1cnc(S(C)(=O)=O)nc1)c1nn[nH]n1
InChIInChI=1S/C13H18N6O4S/c1-3-4-9(12(20)21)10(11-16-18-19-17-11)5-8-6-14-13(15-7-8)24(2,22)23/h6-7,9-10H,3-5H2,1-2H3,(H,20,21)(H,16,17,18,19)
InChIKeyLOLNBJUUTWCQDB-UHFFFAOYSA-N
MW354.39 g/mol
LogP0.22
Rot. Bonds8

About 2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 123488737) has the molecular formula C13H18N6O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID123488737
Molecular FormulaC13H18N6O4S
Molecular Weight354.39 g/mol
Exact Mass354.11
IUPAC Name2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(Cc1cnc(S(C)(=O)=O)nc1)c1nn[nH]n1
InChIInChI=1S/C13H18N6O4S/c1-3-4-9(12(20)21)10(11-16-18-19-17-11)5-8-6-14-13(15-7-8)24(2,22)23/h6-7,9-10H,3-5H2,1-2H3,(H,20,21)(H,16,17,18,19)
InChIKeyLOLNBJUUTWCQDB-UHFFFAOYSA-N
XLogP0.22
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of 2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 123488737) is 2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for 2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)C(Cc1cnc(S(C)(=O)=O)nc1)c1nn[nH]n1.
What is the InChIKey of 2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is LOLNBJUUTWCQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O4S/c1-3-4-9(12(20)21)10(11-16-18-19-17-11)5-8-6-14-13(15-7-8)24(2,22)23/h6-7,9-10H,3-5H2,1-2H3,(H,20,21)(H,16,17,18,19).
What are the key properties of 2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 354.39 g/mol, XLogP of 0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 123488737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).