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

C12H17ClN4 — CID 97159889

IUPAC(1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESClc1cnc(N[C@H]2CCN3CCCC[C@H]23)nc1
InChIInChI=1S/C12H17ClN4/c13-9-7-14-12(15-8-9)16-10-4-6-17-5-2-1-3-11(10)17/h7-8,10-11H,1-6H2,(H,14,15,16)/t10-,11+/m0/s1
InChIKeyLMEGXQYSRKJHFF-WDEREUQCSA-N
MW252.75 g/mol
LogP2.17
Rot. Bonds2

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

(1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (PubChem CID 97159889) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is (1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.

Molecular Properties

Compound Name(1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
PubChem CID97159889
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name(1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESClc1cnc(N[C@H]2CCN3CCCC[C@H]23)nc1
InChIInChI=1S/C12H17ClN4/c13-9-7-14-12(15-8-9)16-10-4-6-17-5-2-1-3-11(10)17/h7-8,10-11H,1-6H2,(H,14,15,16)/t10-,11+/m0/s1
InChIKeyLMEGXQYSRKJHFF-WDEREUQCSA-N
XLogP2.17
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The IUPAC name of (1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (CID 97159889) is (1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.
What is the SMILES notation for (1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The canonical SMILES for (1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is Clc1cnc(N[C@H]2CCN3CCCC[C@H]23)nc1.
What is the InChIKey of (1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The InChIKey is LMEGXQYSRKJHFF-WDEREUQCSA-N. The full InChI is InChI=1S/C12H17ClN4/c13-9-7-14-12(15-8-9)16-10-4-6-17-5-2-1-3-11(10)17/h7-8,10-11H,1-6H2,(H,14,15,16)/t10-,11+/m0/s1.
What are the key properties of (1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
(1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine has a molecular weight of 252.75 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-N-(5-chloropyrimidin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is sourced from PubChem (CID 97159889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).