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

C14H21BrN4S — CID 106479644

IUPAC5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CN3CCN2CC3)nc(=S)c1Br
InChIInChI=1S/C14H21BrN4S/c1-14(2,3)11-10(15)13(20)17-12(16-11)9-8-18-4-6-19(9)7-5-18/h9H,4-8H2,1-3H3,(H,16,17,20)
InChIKeyBDTBYRIQCDIQHR-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.87
Rot. Bonds1

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

5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479644) has the molecular formula C14H21BrN4S and a molecular weight of 357.32 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479644
Molecular FormulaC14H21BrN4S
Molecular Weight357.32 g/mol
Exact Mass356.07
IUPAC Name5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CN3CCN2CC3)nc(=S)c1Br
InChIInChI=1S/C14H21BrN4S/c1-14(2,3)11-10(15)13(20)17-12(16-11)9-8-18-4-6-19(9)7-5-18/h9H,4-8H2,1-3H3,(H,16,17,20)
InChIKeyBDTBYRIQCDIQHR-UHFFFAOYSA-N
XLogP2.87
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.87
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-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)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476723
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
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-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106479658
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479825

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione (CID 106479644) is 5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(C2CN3CCN2CC3)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is BDTBYRIQCDIQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4S/c1-14(2,3)11-10(15)13(20)17-12(16-11)9-8-18-4-6-19(9)7-5-18/h9H,4-8H2,1-3H3,(H,16,17,20).
What are the key properties of 5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 357.32 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).