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

C15H21BrN2S — CID 106479515

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CC3CCC2C3)nc(=S)c1Br
InChIInChI=1S/C15H21BrN2S/c1-15(2,3)12-11(16)14(19)18-13(17-12)10-7-8-4-5-9(10)6-8/h8-10H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyOCMZQIVHAMVSJG-UHFFFAOYSA-N
MW341.32 g/mol
LogP5.10
Rot. Bonds1

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

2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 106479515) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID106479515
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CC3CCC2C3)nc(=S)c1Br
InChIInChI=1S/C15H21BrN2S/c1-15(2,3)12-11(16)14(19)18-13(17-12)10-7-8-4-5-9(10)6-8/h8-10H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyOCMZQIVHAMVSJG-UHFFFAOYSA-N
XLogP5.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.32
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione with MolForge

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Related Compounds

5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106479561
2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478610
5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106479513
2-[(2S)-2-bicyclo[2.2.1]heptanyl]-5-bromo-1H-imidazole
CID 159126211
2-(2-bicyclo[2.2.1]heptanyl)-4-methoxy-1H-benzimidazole
CID 67368518
5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482043
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
2-(2-bicyclo[2.2.1]heptanyl)-6-methoxy-1H-benzimidazole
CID 65018013
5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106479559
8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine
CID 19417931
5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione
CID 106482192
5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 106479575

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione (CID 106479515) is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(C2CC3CCC2C3)nc(=S)c1Br.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is OCMZQIVHAMVSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-15(2,3)12-11(16)14(19)18-13(17-12)10-7-8-4-5-9(10)6-8/h8-10H,4-7H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 341.32 g/mol, XLogP of 5.10, 1 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-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).