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

C14H17BrN2S — CID 106480269

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1nc(C2CC3CCC2C3)[nH]c(C2CC2)c1Br
InChIInChI=1S/C14H17BrN2S/c15-11-12(8-3-4-8)16-13(17-14(11)18)10-6-7-1-2-9(10)5-7/h7-10H,1-6H2,(H,16,17,18)
InChIKeyIBXQVUAIRIBPOG-UHFFFAOYSA-N
MW325.28 g/mol
LogP4.68
Rot. Bonds2

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

2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106480269) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106480269
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1nc(C2CC3CCC2C3)[nH]c(C2CC2)c1Br
InChIInChI=1S/C14H17BrN2S/c15-11-12(8-3-4-8)16-13(17-14(11)18)10-6-7-1-2-9(10)5-7/h7-10H,1-6H2,(H,16,17,18)
InChIKeyIBXQVUAIRIBPOG-UHFFFAOYSA-N
XLogP4.68
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 54.68
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-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione (CID 106480269) is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione is S=c1nc(C2CC3CCC2C3)[nH]c(C2CC2)c1Br.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is IBXQVUAIRIBPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c15-11-12(8-3-4-8)16-13(17-14(11)18)10-6-7-1-2-9(10)5-7/h7-10H,1-6H2,(H,16,17,18).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 325.28 g/mol, XLogP of 4.68, 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-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).