[4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate

C11H16BrN3O3S — CID 90410961

IUPAC[4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(Nc2ncc(Br)cn2)CC1
InChIInChI=1S/C11H16BrN3O3S/c1-19(16,17)18-10-4-2-9(3-5-10)15-11-13-6-8(12)7-14-11/h6-7,9-10H,2-5H2,1H3,(H,13,14,15)
InChIKeyHLNOXNQMAVBKPE-UHFFFAOYSA-N
MW350.24 g/mol
LogP1.94
Rot. Bonds4

About [4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate

[4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate (PubChem CID 90410961) has the molecular formula C11H16BrN3O3S and a molecular weight of 350.24 g/mol. Its IUPAC name is [4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate
PubChem CID90410961
Molecular FormulaC11H16BrN3O3S
Molecular Weight350.24 g/mol
Exact Mass349.01
IUPAC Name[4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(Nc2ncc(Br)cn2)CC1
InChIInChI=1S/C11H16BrN3O3S/c1-19(16,17)18-10-4-2-9(3-5-10)15-11-13-6-8(12)7-14-11/h6-7,9-10H,2-5H2,1H3,(H,13,14,15)
InChIKeyHLNOXNQMAVBKPE-UHFFFAOYSA-N
XLogP1.94
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170437862
4-[[5-Bromo-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 170437865
N-((1r,4r)-4-((5-fluoropyrimidin-2-yl)oxy)cyclohexyl)methanesulfonamide
CID 90634486
N-((1r,4r)-4-((5-fluoropyrimidin-2-yl)oxy)cyclohexyl)ethanesulfonamide
CID 90634487
N-((1r,4r)-4-((5-fluoropyrimidin-2-yl)oxy)cyclohexyl)propane-1-sulfonamide
CID 90634488
2-[4-(Dimethylsulfamoylamino)cyclohexyl]oxy-5-fluoropyrimidine
CID 90634501
N-((1r,4r)-4-((5-fluoropyrimidin-2-yl)oxy)cyclohexyl)butane-1-sulfonamide
CID 90634507
N-((1r,4r)-4-((5-fluoropyrimidin-2-yl)oxy)cyclohexyl)propane-2-sulfonamide
CID 90634532
N-((1r,4r)-4-((5-fluoropyrimidin-2-yl)oxy)cyclohexyl)cyclohexanesulfonamide
CID 90634550
3,3,3-trifluoro-N-((1r,4r)-4-((5-fluoropyrimidin-2-yl)oxy)cyclohexyl)propane-1-sulfonamide
CID 90634581
N-[(1r,4r)-4-[(5-fluoropyrimidin-2-yl)oxy]cyclohexyl]cyclopropanesulfonamide
CID 91626444
trans-4-[(5-Bromo-pyrimidin-2-yl)-methyl-amino]-cyclohexanol
CID 22236265

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate?
The IUPAC name of [4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate (CID 90410961) is [4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate?
The canonical SMILES for [4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCC(Nc2ncc(Br)cn2)CC1.
What is the InChIKey of [4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate?
The InChIKey is HLNOXNQMAVBKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3S/c1-19(16,17)18-10-4-2-9(3-5-10)15-11-13-6-8(12)7-14-11/h6-7,9-10H,2-5H2,1H3,(H,13,14,15).
What are the key properties of [4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate?
[4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate has a molecular weight of 350.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl] methanesulfonate is sourced from PubChem (CID 90410961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).