2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid

C14H20N2O2S — CID 65041135

IUPAC2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCc1nc(SC2CCCCC2C(=O)O)nc(C)c1C
InChIInChI=1S/C14H20N2O2S/c1-8-9(2)15-14(16-10(8)3)19-12-7-5-4-6-11(12)13(17)18/h11-12H,4-7H2,1-3H3,(H,17,18)
InChIKeyLXOORIZNLXXSPR-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.14
Rot. Bonds3

About 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid

2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 65041135) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID65041135
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCc1nc(SC2CCCCC2C(=O)O)nc(C)c1C
InChIInChI=1S/C14H20N2O2S/c1-8-9(2)15-14(16-10(8)3)19-12-7-5-4-6-11(12)13(17)18/h11-12H,4-7H2,1-3H3,(H,17,18)
InChIKeyLXOORIZNLXXSPR-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid (CID 65041135) is 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid is Cc1nc(SC2CCCCC2C(=O)O)nc(C)c1C.
What is the InChIKey of 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is LXOORIZNLXXSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-8-9(2)15-14(16-10(8)3)19-12-7-5-4-6-11(12)13(17)18/h11-12H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid?
2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65041135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).