2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione

C13H17BrN2S — CID 106479750

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CC3CCC2C3)nc(=S)c1Br
InChIInChI=1S/C13H17BrN2S/c1-2-10-11(14)13(17)16-12(15-10)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H,15,16,17)
InChIKeyBKLNRRPBNBGIPE-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.37
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione

2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106479750) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106479750
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CC3CCC2C3)nc(=S)c1Br
InChIInChI=1S/C13H17BrN2S/c1-2-10-11(14)13(17)16-12(15-10)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H,15,16,17)
InChIKeyBKLNRRPBNBGIPE-UHFFFAOYSA-N
XLogP4.37
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione (CID 106479750) is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione is CCc1[nH]c(C2CC3CCC2C3)nc(=S)c1Br.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is BKLNRRPBNBGIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-2-10-11(14)13(17)16-12(15-10)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 313.26 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).