2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium

C7H11N2+ — CID 123707323

IUPAC2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium
SMILESC1=CC2=[N+](C1)CCCN2
InChIInChI=1S/C7H10N2/c1-3-7-8-4-2-6-9(7)5-1/h1,3H,2,4-6H2/p+1
InChIKeyQAUVUZBOTPSLHS-UHFFFAOYSA-O
MW123.18 g/mol
LogP-0.04
Rot. Bonds

About 2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium

2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium (PubChem CID 123707323) has the molecular formula C7H11N2+ and a molecular weight of 123.18 g/mol. Its IUPAC name is 2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium.

Molecular Properties

Compound Name2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium
PubChem CID123707323
Molecular FormulaC7H11N2+
Molecular Weight123.18 g/mol
Exact Mass123.09
IUPAC Name2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium
SMILESC1=CC2=[N+](C1)CCCN2
InChIInChI=1S/C7H10N2/c1-3-7-8-4-2-6-9(7)5-1/h1,3H,2,4-6H2/p+1
InChIKeyQAUVUZBOTPSLHS-UHFFFAOYSA-O
XLogP-0.04
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium?
The IUPAC name of 2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium (CID 123707323) is 2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium.
What is the SMILES notation for 2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium?
The canonical SMILES for 2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium is C1=CC2=[N+](C1)CCCN2.
What is the InChIKey of 2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium?
The InChIKey is QAUVUZBOTPSLHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2/c1-3-7-8-4-2-6-9(7)5-1/h1,3H,2,4-6H2/p+1.
What are the key properties of 2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium?
2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium has a molecular weight of 123.18 g/mol, XLogP of -0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-5-ium is sourced from PubChem (CID 123707323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).