5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione

C12H15BrN2OS — CID 106479743

IUPAC5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CC3CCC2O3)nc(=S)c1Br
InChIInChI=1S/C12H15BrN2OS/c1-2-8-10(13)12(17)15-11(14-8)7-5-6-3-4-9(7)16-6/h6-7,9H,2-5H2,1H3,(H,14,15,17)
InChIKeyKYSAAXBUCZQSDP-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.50
Rot. Bonds2

About 5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione

5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479743) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479743
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CC3CCC2O3)nc(=S)c1Br
InChIInChI=1S/C12H15BrN2OS/c1-2-8-10(13)12(17)15-11(14-8)7-5-6-3-4-9(7)16-6/h6-7,9H,2-5H2,1H3,(H,14,15,17)
InChIKeyKYSAAXBUCZQSDP-UHFFFAOYSA-N
XLogP3.50
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475311
6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106475562
6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106476064
5,6-dimethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106476588
2-(7-Oxabicyclo[2.2.1]heptan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477336
6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477843
6-ethyl-5-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106478094
2-(7-Oxabicyclo[2.2.1]heptan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478602
5-bromo-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106478985
5-bromo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479241
5-bromo-6-tert-butyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106479507
5-bromo-6-cyclopropyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106480262

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione (CID 106479743) is 5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is CCc1[nH]c(C2CC3CCC2O3)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is KYSAAXBUCZQSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-2-8-10(13)12(17)15-11(14-8)7-5-6-3-4-9(7)16-6/h6-7,9H,2-5H2,1H3,(H,14,15,17).
What are the key properties of 5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 315.24 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).