4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine

C16H27N3O3S — CID 69293266

IUPAC4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine
SMILESCCCCCCS(=O)(=O)c1nc(C)cc(CN2CCOCC2)n1
InChIInChI=1S/C16H27N3O3S/c1-3-4-5-6-11-23(20,21)16-17-14(2)12-15(18-16)13-19-7-9-22-10-8-19/h12H,3-11,13H2,1-2H3
InChIKeySILTVCBMSRAKDL-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.97
Rot. Bonds8

About 4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine

4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine (PubChem CID 69293266) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine
PubChem CID69293266
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine
SMILESCCCCCCS(=O)(=O)c1nc(C)cc(CN2CCOCC2)n1
InChIInChI=1S/C16H27N3O3S/c1-3-4-5-6-11-23(20,21)16-17-14(2)12-15(18-16)13-19-7-9-22-10-8-19/h12H,3-11,13H2,1-2H3
InChIKeySILTVCBMSRAKDL-UHFFFAOYSA-N
XLogP1.97
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine?
The IUPAC name of 4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine (CID 69293266) is 4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine.
What is the SMILES notation for 4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine?
The canonical SMILES for 4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine is CCCCCCS(=O)(=O)c1nc(C)cc(CN2CCOCC2)n1.
What is the InChIKey of 4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine?
The InChIKey is SILTVCBMSRAKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-3-4-5-6-11-23(20,21)16-17-14(2)12-15(18-16)13-19-7-9-22-10-8-19/h12H,3-11,13H2,1-2H3.
What are the key properties of 4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine?
4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine has a molecular weight of 341.48 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hexylsulfonyl-6-methylpyrimidin-4-yl)methyl]morpholine is sourced from PubChem (CID 69293266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).