1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium

C9H17N2+ — CID 15935238

IUPAC1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium
SMILESCCN1CCC[N+]2=C1CCC2
InChIInChI=1S/C9H17N2/c1-2-10-7-4-8-11-6-3-5-9(10)11/h2-8H2,1H3/q+1
InChIKeyJNYGNGJDBOXZRJ-UHFFFAOYSA-N
MW153.25 g/mol
LogP0.92
Rot. Bonds1

About 1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium

1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium (PubChem CID 15935238) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium.

Molecular Properties

Compound Name1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium
PubChem CID15935238
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium
SMILESCCN1CCC[N+]2=C1CCC2
InChIInChI=1S/C9H17N2/c1-2-10-7-4-8-11-6-3-5-9(10)11/h2-8H2,1H3/q+1
InChIKeyJNYGNGJDBOXZRJ-UHFFFAOYSA-N
XLogP0.92
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium 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 1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium?
The IUPAC name of 1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium (CID 15935238) is 1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium.
What is the SMILES notation for 1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium?
The canonical SMILES for 1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium is CCN1CCC[N+]2=C1CCC2.
What is the InChIKey of 1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium?
The InChIKey is JNYGNGJDBOXZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2/c1-2-10-7-4-8-11-6-3-5-9(10)11/h2-8H2,1H3/q+1.
What are the key properties of 1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium?
1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium has a molecular weight of 153.25 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium is sourced from PubChem (CID 15935238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).