[2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate

C15H23N3O6S — CID 138609416

IUPAC[2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccnc(N2CC(COC[C@H]3COCCO3)C2)n1
InChIInChI=1S/C15H23N3O6S/c1-25(19,20)24-9-13-2-3-16-15(17-13)18-6-12(7-18)8-22-11-14-10-21-4-5-23-14/h2-3,12,14H,4-11H2,1H3/t14-/m1/s1
InChIKeyPRWMYLBBDIFXBB-CQSZACIVSA-N
MW373.43 g/mol
LogP-0.18
Rot. Bonds8

About [2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate

[2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate (PubChem CID 138609416) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is [2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate
PubChem CID138609416
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Name[2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccnc(N2CC(COC[C@H]3COCCO3)C2)n1
InChIInChI=1S/C15H23N3O6S/c1-25(19,20)24-9-13-2-3-16-15(17-13)18-6-12(7-18)8-22-11-14-10-21-4-5-23-14/h2-3,12,14H,4-11H2,1H3/t14-/m1/s1
InChIKeyPRWMYLBBDIFXBB-CQSZACIVSA-N
XLogP-0.18
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate
CID 10714329
tert-butyl-[[2-[(2R)-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]morpholin-4-yl]pyrimidin-4-yl]methoxy]-dimethylsilane
CID 154608132
2-[[2-[4-[2-(1,4-dioxan-2-ylmethoxy)ethoxy]cyclohexyl]pyrimidin-4-yl]methoxymethoxy]ethyl-trimethylsilane
CID 154608308
tert-butyl-dimethyl-[[2-[(2S)-2-(2-prop-2-enoxyethoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methoxy]silane
CID 154608321
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855
4-(1,4-dioxan-2-ylmethoxy)-6-methyl-2-methylsulfonylpyrimidine
CID 164856313
[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]pyrimidin-4-yl]methyl methanesulfonate
CID 154608196
2-(ethoxymethyl)-1,4-dioxane
CID 20725722
tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 58533472
6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 155283774
3-(1,4-dioxan-2-ylmethoxy)-4-methylpyridine
CID 175366959
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxacyclopentadecane
CID 15568934

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate?
The IUPAC name of [2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate (CID 138609416) is [2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1ccnc(N2CC(COC[C@H]3COCCO3)C2)n1.
What is the InChIKey of [2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate?
The InChIKey is PRWMYLBBDIFXBB-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-25(19,20)24-9-13-2-3-16-15(17-13)18-6-12(7-18)8-22-11-14-10-21-4-5-23-14/h2-3,12,14H,4-11H2,1H3/t14-/m1/s1.
What are the key properties of [2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate?
[2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate has a molecular weight of 373.43 g/mol, XLogP of -0.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 138609416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).