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

C13H17BrN4S — CID 106480405

IUPAC5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1nc(C2CN3CCN2CC3)[nH]c(C2CC2)c1Br
InChIInChI=1S/C13H17BrN4S/c14-10-11(8-1-2-8)15-12(16-13(10)19)9-7-17-3-5-18(9)6-4-17/h8-9H,1-7H2,(H,15,16,19)
InChIKeyVNHSIXCIPVXCAT-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.45
Rot. Bonds2

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

5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106480405) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106480405
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1nc(C2CN3CCN2CC3)[nH]c(C2CC2)c1Br
InChIInChI=1S/C13H17BrN4S/c14-10-11(8-1-2-8)15-12(16-13(10)19)9-7-17-3-5-18(9)6-4-17/h8-9H,1-7H2,(H,15,16,19)
InChIKeyVNHSIXCIPVXCAT-UHFFFAOYSA-N
XLogP2.45
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.45
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)-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-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-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106479644
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480087
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-dimethylpiperazin-2-yl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480165
5-bromo-6-cyclopropyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106480345
5-bromo-6-cyclopropyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106480423

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione (CID 106480405) is 5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione is S=c1nc(C2CN3CCN2CC3)[nH]c(C2CC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is VNHSIXCIPVXCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c14-10-11(8-1-2-8)15-12(16-13(10)19)9-7-17-3-5-18(9)6-4-17/h8-9H,1-7H2,(H,15,16,19).
What are the key properties of 5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 341.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).