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

C11H15BrN4S — CID 106479129

IUPAC5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CN3CCN2CC3)nc(=S)c1Br
InChIInChI=1S/C11H15BrN4S/c1-7-9(12)11(17)14-10(13-7)8-6-15-2-4-16(8)5-3-15/h8H,2-6H2,1H3,(H,13,14,17)
InChIKeyPHUHBECYDRAMRB-UHFFFAOYSA-N
MW315.24 g/mol
LogP1.88
Rot. Bonds1

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

5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479129) has the molecular formula C11H15BrN4S and a molecular weight of 315.24 g/mol. Its IUPAC name is 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479129
Molecular FormulaC11H15BrN4S
Molecular Weight315.24 g/mol
Exact Mass314.02
IUPAC Name5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CN3CCN2CC3)nc(=S)c1Br
InChIInChI=1S/C11H15BrN4S/c1-7-9(12)11(17)14-10(13-7)8-6-15-2-4-16(8)5-3-15/h8H,2-6H2,1H3,(H,13,14,17)
InChIKeyPHUHBECYDRAMRB-UHFFFAOYSA-N
XLogP1.88
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475700
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476723
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479069
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479147
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479385
5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106479644
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480148
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
CID 106480927
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481176
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 113839575

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106479129) is 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CN3CCN2CC3)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is PHUHBECYDRAMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4S/c1-7-9(12)11(17)14-10(13-7)8-6-15-2-4-16(8)5-3-15/h8H,2-6H2,1H3,(H,13,14,17).
What are the key properties of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 315.24 g/mol, XLogP of 1.88, 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)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).