[4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate

C12H18N2O4S — CID 139342597

IUPAC[4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate
SMILESCc1nccc(OC2CCC(OS(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H18N2O4S/c1-9-13-8-7-12(14-9)17-10-3-5-11(6-4-10)18-19(2,15)16/h7-8,10-11H,3-6H2,1-2H3
InChIKeyZQAFILDAWUGAHS-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.45
Rot. Bonds4

About [4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate

[4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate (PubChem CID 139342597) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is [4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate
PubChem CID139342597
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name[4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate
SMILESCc1nccc(OC2CCC(OS(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H18N2O4S/c1-9-13-8-7-12(14-9)17-10-3-5-11(6-4-10)18-19(2,15)16/h7-8,10-11H,3-6H2,1-2H3
InChIKeyZQAFILDAWUGAHS-UHFFFAOYSA-N
XLogP1.45
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-4-[4-(trifluoromethyl)cyclohexyl]oxypyrimidine
CID 177057431
2-methyl-4-[1-(2-phenoxyethylsulfonyl)piperidin-4-yl]oxypyrimidine
CID 121162874
2-methoxy-1-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 121162400
1-[4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 121162378
2-(4-ethoxyphenoxy)-1-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 121162479
2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 121162803
4-cyclopropyloxypyrimidin-2-amine
CID 163297972
4-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]oxy-2-methylpyrimidine
CID 121162883
(4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162620
2-cyclopentyl-1-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 121162402
2-methyl-4-[1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]oxypyrimidine
CID 122261146
(3,5-dimethoxyphenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162428

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate?
The IUPAC name of [4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate (CID 139342597) is [4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate.
What is the SMILES notation for [4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate?
The canonical SMILES for [4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate is Cc1nccc(OC2CCC(OS(C)(=O)=O)CC2)n1.
What is the InChIKey of [4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate?
The InChIKey is ZQAFILDAWUGAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9-13-8-7-12(14-9)17-10-3-5-11(6-4-10)18-19(2,15)16/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of [4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate?
[4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate is sourced from PubChem (CID 139342597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).