[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate

C19H32N2O7S — CID 154608196

IUPAC[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate
SMILESCOCCOCCOCCOC1CCC(c2nccc(COS(C)(=O)=O)n2)CC1
InChIInChI=1S/C19H32N2O7S/c1-24-9-10-25-11-12-26-13-14-27-18-5-3-16(4-6-18)19-20-8-7-17(21-19)15-28-29(2,22)23/h7-8,16,18H,3-6,9-15H2,1-2H3
InChIKeyDDQZNRFYRTVMSQ-UHFFFAOYSA-N
MW432.54 g/mol
LogP1.68
Rot. Bonds14

About [2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate

[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate (PubChem CID 154608196) has the molecular formula C19H32N2O7S and a molecular weight of 432.54 g/mol. Its IUPAC name is [2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate
PubChem CID154608196
Molecular FormulaC19H32N2O7S
Molecular Weight432.54 g/mol
Exact Mass432.19
IUPAC Name[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate
SMILESCOCCOCCOCCOC1CCC(c2nccc(COS(C)(=O)=O)n2)CC1
InChIInChI=1S/C19H32N2O7S/c1-24-9-10-25-11-12-26-13-14-27-18-5-3-16(4-6-18)19-20-8-7-17(21-19)15-28-29(2,22)23/h7-8,16,18H,3-6,9-15H2,1-2H3
InChIKeyDDQZNRFYRTVMSQ-UHFFFAOYSA-N
XLogP1.68
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methyl methanesulfonate
CID 137501110
[2-[4-Fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methyl methanesulfonate
CID 137501112
[2-[4-Fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol
CID 137501597
[2-[4-Fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol
CID 154608217
[2-[4-Fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol
CID 170432775
[2-(Oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate
CID 137498654
[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methyl methanesulfonate
CID 137498656
[2-[(2R)-oxan-2-yl]pyrimidin-4-yl]methyl methanesulfonate
CID 137498961
[2-[1-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol
CID 137501004
[2-[(2R)-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]morpholin-4-yl]pyrimidin-4-yl]methyl methanesulfonate
CID 137501038
[2-[(4R)-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methanol
CID 137501162
[2-[4-[2-(2-Methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methanol
CID 137501163

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate?
The IUPAC name of [2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate (CID 154608196) is [2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate is COCCOCCOCCOC1CCC(c2nccc(COS(C)(=O)=O)n2)CC1.
What is the InChIKey of [2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate?
The InChIKey is DDQZNRFYRTVMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O7S/c1-24-9-10-25-11-12-26-13-14-27-18-5-3-16(4-6-18)19-20-8-7-17(21-19)15-28-29(2,22)23/h7-8,16,18H,3-6,9-15H2,1-2H3.
What are the key properties of [2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate?
[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate has a molecular weight of 432.54 g/mol, XLogP of 1.68, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 154608196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).