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

C12H15BrN2S — CID 106478992

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CC3CCC2C3)nc(=S)c1Br
InChIInChI=1S/C12H15BrN2S/c1-6-10(13)12(16)15-11(14-6)9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3,(H,14,15,16)
InChIKeyVPRLIUBXEUOJLJ-UHFFFAOYSA-N
MW299.24 g/mol
LogP4.11
Rot. Bonds1

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

2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106478992) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione
PubChem CID106478992
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CC3CCC2C3)nc(=S)c1Br
InChIInChI=1S/C12H15BrN2S/c1-6-10(13)12(16)15-11(14-6)9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3,(H,14,15,16)
InChIKeyVPRLIUBXEUOJLJ-UHFFFAOYSA-N
XLogP4.11
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475570
2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476595
2-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478100
5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106479093
5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479171
5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479209
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione
CID 106479248
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
CID 106479515
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
CID 106479750
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480014
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480269
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-pyrimidine-6-thione
CID 106480781

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione (CID 106478992) is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CC3CCC2C3)nc(=S)c1Br.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is VPRLIUBXEUOJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-6-10(13)12(16)15-11(14-6)9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 299.24 g/mol, XLogP of 4.11, 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-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).