N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

C12H16BrClN4 — CID 79072472

IUPACN-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESClc1ncc(Br)c(NC2CCN3CCCCC23)n1
InChIInChI=1S/C12H16BrClN4/c13-8-7-15-12(14)17-11(8)16-9-4-6-18-5-2-1-3-10(9)18/h7,9-10H,1-6H2,(H,15,16,17)
InChIKeyUDEOOZLFDCXYAD-UHFFFAOYSA-N
MW331.65 g/mol
LogP2.93
Rot. Bonds2

About N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (PubChem CID 79072472) has the molecular formula C12H16BrClN4 and a molecular weight of 331.65 g/mol. Its IUPAC name is N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.

Molecular Properties

Compound NameN-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
PubChem CID79072472
Molecular FormulaC12H16BrClN4
Molecular Weight331.65 g/mol
Exact Mass330.02
IUPAC NameN-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESClc1ncc(Br)c(NC2CCN3CCCCC23)n1
InChIInChI=1S/C12H16BrClN4/c13-8-7-15-12(14)17-11(8)16-9-4-6-18-5-2-1-3-10(9)18/h7,9-10H,1-6H2,(H,15,16,17)
InChIKeyUDEOOZLFDCXYAD-UHFFFAOYSA-N
XLogP2.93
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.65
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The IUPAC name of N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (CID 79072472) is N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.
What is the SMILES notation for N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The canonical SMILES for N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is Clc1ncc(Br)c(NC2CCN3CCCCC23)n1.
What is the InChIKey of N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The InChIKey is UDEOOZLFDCXYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN4/c13-8-7-15-12(14)17-11(8)16-9-4-6-18-5-2-1-3-10(9)18/h7,9-10H,1-6H2,(H,15,16,17).
What are the key properties of N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine has a molecular weight of 331.65 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-chloropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is sourced from PubChem (CID 79072472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).