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

C18H28N2O2S — CID 57374381

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
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)
InChIKeyZMXKFBUNLNCLCL-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.35
Rot. Bonds5

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

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid (PubChem CID 57374381) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
PubChem CID57374381
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
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)
InChIKeyZMXKFBUNLNCLCL-UHFFFAOYSA-N
XLogP4.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-Isopropyl-5-methylcyclohexyl [(4,6-dimethyl-2-pyrimidinyl)thio]acetate
CID 403087
Methyl 4-[difluoro-(6-methyl-2-methylsulfanylpyrimidin-4-yl)methyl]cyclohexane-1-carboxylate
CID 168204155
4-[Difluoro-(6-methyl-2-methylsulfanylpyrimidin-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 176108702
2-((4,6-Dimethylpyrimidin-2-yl)thio)hexanoic acid
CID 2928993
4-(4,6-Dimethylpyrimidin-2-yl)cyclohexane-1-carboxylic acid
CID 116894308
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoate
CID 1972382
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid
CID 1972383
(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoate
CID 1972384
(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid
CID 1972385
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 6541272
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 6921128

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid (CID 57374381) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid 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)acetic acid?
The InChIKey is ZMXKFBUNLNCLCL-UHFFFAOYSA-N. 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).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid has a molecular weight of 336.50 g/mol, XLogP of 4.35, 5 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)sulfanyl-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid is sourced from PubChem (CID 57374381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).