2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine

C12H22BrN3 — CID 169290572

IUPAC2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine
SMILESBrC1CCC(C2CN3CCCNC3N2)CC1
InChIInChI=1S/C12H22BrN3/c13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11/h9-12,14-15H,1-8H2
InChIKeyWWQCMARAMUCUEV-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.49
Rot. Bonds1

About 2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine

2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine (PubChem CID 169290572) has the molecular formula C12H22BrN3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine
PubChem CID169290572
Molecular FormulaC12H22BrN3
Molecular Weight288.23 g/mol
Exact Mass287.10
IUPAC Name2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine
SMILESBrC1CCC(C2CN3CCCNC3N2)CC1
InChIInChI=1S/C12H22BrN3/c13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11/h9-12,14-15H,1-8H2
InChIKeyWWQCMARAMUCUEV-UHFFFAOYSA-N
XLogP1.49
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine (CID 169290572) is 2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine is BrC1CCC(C2CN3CCCNC3N2)CC1.
What is the InChIKey of 2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine?
The InChIKey is WWQCMARAMUCUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3/c13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11/h9-12,14-15H,1-8H2.
What are the key properties of 2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine?
2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine has a molecular weight of 288.23 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 169290572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).