2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone

C15H19N2O+ — CID 20578741

IUPAC2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone
SMILESO=C(CN1CCC[N+]2=C1CCC2)c1ccccc1
InChIInChI=1S/C15H19N2O/c18-14(13-6-2-1-3-7-13)12-17-11-5-10-16-9-4-8-15(16)17/h1-3,6-7H,4-5,8-12H2/q+1
InChIKeyUVHXAEJNDRBAKR-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.78
Rot. Bonds3

About 2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone

2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone (PubChem CID 20578741) has the molecular formula C15H19N2O+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone
PubChem CID20578741
Molecular FormulaC15H19N2O+
Molecular Weight243.33 g/mol
Exact Mass243.15
IUPAC Name2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone
SMILESO=C(CN1CCC[N+]2=C1CCC2)c1ccccc1
InChIInChI=1S/C15H19N2O/c18-14(13-6-2-1-3-7-13)12-17-11-5-10-16-9-4-8-15(16)17/h1-3,6-7H,4-5,8-12H2/q+1
InChIKeyUVHXAEJNDRBAKR-UHFFFAOYSA-N
XLogP1.78
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone 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 2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone?
The IUPAC name of 2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone (CID 20578741) is 2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone is O=C(CN1CCC[N+]2=C1CCC2)c1ccccc1.
What is the InChIKey of 2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone?
The InChIKey is UVHXAEJNDRBAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O/c18-14(13-6-2-1-3-7-13)12-17-11-5-10-16-9-4-8-15(16)17/h1-3,6-7H,4-5,8-12H2/q+1.
What are the key properties of 2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone?
2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone has a molecular weight of 243.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone is sourced from PubChem (CID 20578741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).