2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid

C14H20N2O2S — CID 55181485

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid
SMILESCc1cc(C)nc(SC2CCCCCC2C(=O)O)n1
InChIInChI=1S/C14H20N2O2S/c1-9-8-10(2)16-14(15-9)19-12-7-5-3-4-6-11(12)13(17)18/h8,11-12H,3-7H2,1-2H3,(H,17,18)
InChIKeyNKUDMGIXKKXXHP-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.22
Rot. Bonds3

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid

2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid (PubChem CID 55181485) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid
PubChem CID55181485
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid
SMILESCc1cc(C)nc(SC2CCCCCC2C(=O)O)n1
InChIInChI=1S/C14H20N2O2S/c1-9-8-10(2)16-14(15-9)19-12-7-5-3-4-6-11(12)13(17)18/h8,11-12H,3-7H2,1-2H3,(H,17,18)
InChIKeyNKUDMGIXKKXXHP-UHFFFAOYSA-N
XLogP3.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid (CID 55181485) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid is Cc1cc(C)nc(SC2CCCCCC2C(=O)O)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid?
The InChIKey is NKUDMGIXKKXXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9-8-10(2)16-14(15-9)19-12-7-5-3-4-6-11(12)13(17)18/h8,11-12H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid?
2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 55181485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).