[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate

C11H16FN3O3S — CID 86638746

IUPAC[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C11H16FN3O3S/c1-19(16,17)18-8-9-2-4-15(5-3-9)11-13-6-10(12)7-14-11/h6-7,9H,2-5,8H2,1H3
InChIKeyDRCUMJDVRXQTOF-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.81
Rot. Bonds4

About [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate

[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate (PubChem CID 86638746) has the molecular formula C11H16FN3O3S and a molecular weight of 289.33 g/mol. Its IUPAC name is [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate
PubChem CID86638746
Molecular FormulaC11H16FN3O3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C11H16FN3O3S/c1-19(16,17)18-8-9-2-4-15(5-3-9)11-13-6-10(12)7-14-11/h6-7,9H,2-5,8H2,1H3
InChIKeyDRCUMJDVRXQTOF-UHFFFAOYSA-N
XLogP0.81
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(5-Fluoropyrimidin-2-yl)-2-methylsulfonyl-2,9-diazaspiro[4.5]decane
CID 118739083
8-(5-Fluoropyrimidin-2-yl)-4-propylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739085
8-(5-Fluoropyrimidin-2-yl)-4-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739111
4-Ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739113
N-((1-(5-fluoropyrimidin-2-yl)piperidin-4-yl)methyl)propane-1-sulfonamide
CID 91814123
2-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-5-fluoropyrimidine
CID 129524224
[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate
CID 57708366
(1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl)methanol
CID 60137814
(+/-)-1-[1-(5-Fluoro-2-pyrimidinyl)-4-piperidinyl]ethyl methanesulfonate
CID 86638748
1-(5-Fluoro-2-pyrimidinyl)-4-piperidinecarboxylic acid ethyl ester
CID 113286004
(3R,5S)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 122701506
(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 122701546

Frequently Asked Questions

What is the IUPAC name of [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate?
The IUPAC name of [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate (CID 86638746) is [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate?
The InChIKey is DRCUMJDVRXQTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O3S/c1-19(16,17)18-8-9-2-4-15(5-3-9)11-13-6-10(12)7-14-11/h6-7,9H,2-5,8H2,1H3.
What are the key properties of [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate?
[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate has a molecular weight of 289.33 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 86638746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).