2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate

C18H27N2O2S- — CID 57374380

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
SMILESCc1cc(C)nc(SC(C(=O)[O-])C2CC(C)CCC2C(C)C)n1
InChIInChI=1S/C18H28N2O2S/c1-10(2)14-7-6-11(3)8-15(14)16(17(21)22)23-18-19-12(4)9-13(5)20-18/h9-11,14-16H,6-8H2,1-5H3,(H,21,22)/p-1
InChIKeyZMXKFBUNLNCLCL-UHFFFAOYSA-M
MW335.49 g/mol
LogP3.01
Rot. Bonds5

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate (PubChem CID 57374380) has the molecular formula C18H27N2O2S- and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
PubChem CID57374380
Molecular FormulaC18H27N2O2S-
Molecular Weight335.49 g/mol
Exact Mass335.18
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
SMILESCc1cc(C)nc(SC(C(=O)[O-])C2CC(C)CCC2C(C)C)n1
InChIInChI=1S/C18H28N2O2S/c1-10(2)14-7-6-11(3)8-15(14)16(17(21)22)23-18-19-12(4)9-13(5)20-18/h9-11,14-16H,6-8H2,1-5H3,(H,21,22)/p-1
InChIKeyZMXKFBUNLNCLCL-UHFFFAOYSA-M
XLogP3.01
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate (CID 57374380) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate is Cc1cc(C)nc(SC(C(=O)[O-])C2CC(C)CCC2C(C)C)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate?
The InChIKey is ZMXKFBUNLNCLCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28N2O2S/c1-10(2)14-7-6-11(3)8-15(14)16(17(21)22)23-18-19-12(4)9-13(5)20-18/h9-11,14-16H,6-8H2,1-5H3,(H,21,22)/p-1.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate has a molecular weight of 335.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate is sourced from PubChem (CID 57374380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).