1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid

C14H21N3O2S — CID 79582690

IUPAC1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(C)nc(SCCC2CCCC2(N)C(=O)O)n1
InChIInChI=1S/C14H21N3O2S/c1-9-8-10(2)17-13(16-9)20-7-5-11-4-3-6-14(11,15)12(18)19/h8,11H,3-7,15H2,1-2H3,(H,18,19)
InChIKeyQZUSGQQDWYQWBR-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.16
Rot. Bonds5

About 1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid

1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid (PubChem CID 79582690) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid
PubChem CID79582690
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(C)nc(SCCC2CCCC2(N)C(=O)O)n1
InChIInChI=1S/C14H21N3O2S/c1-9-8-10(2)17-13(16-9)20-7-5-11-4-3-6-14(11,15)12(18)19/h8,11H,3-7,15H2,1-2H3,(H,18,19)
InChIKeyQZUSGQQDWYQWBR-UHFFFAOYSA-N
XLogP2.16
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid (CID 79582690) is 1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid is Cc1cc(C)nc(SCCC2CCCC2(N)C(=O)O)n1.
What is the InChIKey of 1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The InChIKey is QZUSGQQDWYQWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9-8-10(2)17-13(16-9)20-7-5-11-4-3-6-14(11,15)12(18)19/h8,11H,3-7,15H2,1-2H3,(H,18,19).
What are the key properties of 1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid?
1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid has a molecular weight of 295.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79582690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).