5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione

C10H13BrN4S — CID 106480927

IUPAC5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CN3CCN2CC3)ncc1Br
InChIInChI=1S/C10H13BrN4S/c11-7-5-12-9(13-10(7)16)8-6-14-1-3-15(8)4-2-14/h5,8H,1-4,6H2,(H,12,13,16)
InChIKeyUDZLXSSAJDREMA-UHFFFAOYSA-N
MW301.21 g/mol
LogP1.57
Rot. Bonds1

About 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione

5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106480927) has the molecular formula C10H13BrN4S and a molecular weight of 301.21 g/mol. Its IUPAC name is 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
PubChem CID106480927
Molecular FormulaC10H13BrN4S
Molecular Weight301.21 g/mol
Exact Mass300.00
IUPAC Name5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CN3CCN2CC3)ncc1Br
InChIInChI=1S/C10H13BrN4S/c11-7-5-12-9(13-10(7)16)8-6-14-1-3-15(8)4-2-14/h5,8H,1-4,6H2,(H,12,13,16)
InChIKeyUDZLXSSAJDREMA-UHFFFAOYSA-N
XLogP1.57
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
CID 106476468
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479129
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione
CID 106480863
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
CID 106480944

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione (CID 106480927) is 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione is S=c1[nH]c(C2CN3CCN2CC3)ncc1Br.
What is the InChIKey of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is UDZLXSSAJDREMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4S/c11-7-5-12-9(13-10(7)16)8-6-14-1-3-15(8)4-2-14/h5,8H,1-4,6H2,(H,12,13,16).
What are the key properties of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 301.21 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).