3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane

C12H15Br2N3O — CID 106999803

IUPAC3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane
SMILESCOc1nc(N2C3CCC2CC(Br)C3)ncc1Br
InChIInChI=1S/C12H15Br2N3O/c1-18-11-10(14)6-15-12(16-11)17-8-2-3-9(17)5-7(13)4-8/h6-9H,2-5H2,1H3
InChIKeyLPIHUWVEEKYCPE-UHFFFAOYSA-N
MW377.08 g/mol
LogP3.14
Rot. Bonds2

About 3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane

3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 106999803) has the molecular formula C12H15Br2N3O and a molecular weight of 377.08 g/mol. Its IUPAC name is 3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane
PubChem CID106999803
Molecular FormulaC12H15Br2N3O
Molecular Weight377.08 g/mol
Exact Mass374.96
IUPAC Name3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane
SMILESCOc1nc(N2C3CCC2CC(Br)C3)ncc1Br
InChIInChI=1S/C12H15Br2N3O/c1-18-11-10(14)6-15-12(16-11)17-8-2-3-9(17)5-7(13)4-8/h6-9H,2-5H2,1H3
InChIKeyLPIHUWVEEKYCPE-UHFFFAOYSA-N
XLogP3.14
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-8-(5-fluoro-4-methoxypyrimidin-2-yl)-3-methoxy-8-azabicyclo[3.2.1]octane
CID 129614457
5-Bromo-2-[4-(fluoromethyl)piperidin-1-yl]-4-methoxypyrimidine
CID 168057001
5-Bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine
CID 171700815
5-Bromo-2-(3-fluoropiperidin-1-yl)-4-methoxypyrimidine
CID 171700828
5-Bromo-2-(4-fluoropiperidin-1-yl)-4-methoxypyrimidine
CID 171704119
5-Bromo-2-(4,4-difluoropiperidin-1-yl)-4-methoxypyrimidine
CID 172006213
5-Bromo-2-[3-(fluoromethyl)piperidin-1-yl]-4-methoxypyrimidine
CID 172880733
5-Bromo-2-(4-isopropylpiperazin-1-yl)-4-methoxypyrimidine
CID 103726644
5-bromo-N-butyl-N-ethyl-4-methoxypyrimidin-2-amine
CID 103745750
5-bromo-4-methoxy-N-methyl-N-pentan-2-ylpyrimidin-2-amine
CID 103745823
Pyrimidine, 5-bromo-4-methoxy-2-(1-piperidinyl)-
CID 12264795
5-Bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine
CID 66320956

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane (CID 106999803) is 3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane is COc1nc(N2C3CCC2CC(Br)C3)ncc1Br.
What is the InChIKey of 3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is LPIHUWVEEKYCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3O/c1-18-11-10(14)6-15-12(16-11)17-8-2-3-9(17)5-7(13)4-8/h6-9H,2-5H2,1H3.
What are the key properties of 3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 377.08 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 106999803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).