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

C10H19N2O+ — CID 69233860

IUPAC1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol
SMILESCC(O)C[N+]12CCCN=C1CCC2
InChIInChI=1S/C10H19N2O/c1-9(13)8-12-6-2-4-10(12)11-5-3-7-12/h9,13H,2-8H2,1H3/q+1
InChIKeyKYZKWHHYYFEMSM-UHFFFAOYSA-N
MW183.27 g/mol
LogP0.78
Rot. Bonds2

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

1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol (PubChem CID 69233860) has the molecular formula C10H19N2O+ and a molecular weight of 183.27 g/mol. Its IUPAC name is 1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol
PubChem CID69233860
Molecular FormulaC10H19N2O+
Molecular Weight183.27 g/mol
Exact Mass183.15
IUPAC Name1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol
SMILESCC(O)C[N+]12CCCN=C1CCC2
InChIInChI=1S/C10H19N2O/c1-9(13)8-12-6-2-4-10(12)11-5-3-7-12/h9,13H,2-8H2,1H3/q+1
InChIKeyKYZKWHHYYFEMSM-UHFFFAOYSA-N
XLogP0.78
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol?
The IUPAC name of 1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol (CID 69233860) is 1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol.
What is the SMILES notation for 1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol?
The canonical SMILES for 1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol is CC(O)C[N+]12CCCN=C1CCC2.
What is the InChIKey of 1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol?
The InChIKey is KYZKWHHYYFEMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2O/c1-9(13)8-12-6-2-4-10(12)11-5-3-7-12/h9,13H,2-8H2,1H3/q+1.
What are the key properties of 1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol?
1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol has a molecular weight of 183.27 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-5-yl)propan-2-ol is sourced from PubChem (CID 69233860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).