3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane

C14H20BrN3 — CID 80666855

IUPAC3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)c1cc(N2C3CCC2CC(Br)C3)ncn1
InChIInChI=1S/C14H20BrN3/c1-9(2)13-7-14(17-8-16-13)18-11-3-4-12(18)6-10(15)5-11/h7-12H,3-6H2,1-2H3
InChIKeyFDNWEAVSAUERFZ-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.49
Rot. Bonds2

About 3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane

3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 80666855) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
PubChem CID80666855
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)c1cc(N2C3CCC2CC(Br)C3)ncn1
InChIInChI=1S/C14H20BrN3/c1-9(2)13-7-14(17-8-16-13)18-11-3-4-12(18)6-10(15)5-11/h7-12H,3-6H2,1-2H3
InChIKeyFDNWEAVSAUERFZ-UHFFFAOYSA-N
XLogP3.49
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane (CID 80666855) is 3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane is CC(C)c1cc(N2C3CCC2CC(Br)C3)ncn1.
What is the InChIKey of 3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is FDNWEAVSAUERFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-9(2)13-7-14(17-8-16-13)18-11-3-4-12(18)6-10(15)5-11/h7-12H,3-6H2,1-2H3.
What are the key properties of 3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 310.24 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80666855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).