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

C14H21BrN4S — CID 106481176

IUPAC5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(C2CN3CCN2CC3)nc(=S)c1Br
InChIInChI=1S/C14H21BrN4S/c1-9(2)7-10-12(15)14(20)17-13(16-10)11-8-18-3-5-19(11)6-4-18/h9,11H,3-8H2,1-2H3,(H,16,17,20)
InChIKeyNHTOSDWPRDCFLA-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.77
Rot. Bonds3

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

5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481176) has the molecular formula C14H21BrN4S and a molecular weight of 357.32 g/mol. Its IUPAC name is 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481176
Molecular FormulaC14H21BrN4S
Molecular Weight357.32 g/mol
Exact Mass356.07
IUPAC Name5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(C2CN3CCN2CC3)nc(=S)c1Br
InChIInChI=1S/C14H21BrN4S/c1-9(2)7-10-12(15)14(20)17-13(16-10)11-8-18-3-5-19(11)6-4-18/h9,11H,3-8H2,1-2H3,(H,16,17,20)
InChIKeyNHTOSDWPRDCFLA-UHFFFAOYSA-N
XLogP2.77
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.77
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)-6-propyl-1H-pyrimidine-4-thione
CID 106475193
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475446
6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106475954
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476973
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477983
6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106478487
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)-6-propyl-1H-pyrimidine-4-thione
CID 106479324
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479385
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479404
5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106479585
5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106479644

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481176) is 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)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-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is NHTOSDWPRDCFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4S/c1-9(2)7-10-12(15)14(20)17-13(16-10)11-8-18-3-5-19(11)6-4-18/h9,11H,3-8H2,1-2H3,(H,16,17,20).
What are the key properties of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 357.32 g/mol, XLogP of 2.77, 3 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-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).