8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one

C7H12N3O+ — CID 3437110

IUPAC8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one
SMILESC[N+]1=C2NCCN2C(=O)CC1
InChIInChI=1S/C7H11N3O/c1-9-4-2-6(11)10-5-3-8-7(9)10/h2-5H2,1H3/p+1
InChIKeyQSTYPVLKHSQITM-UHFFFAOYSA-O
MW154.19 g/mol
LogP-1.18
Rot. Bonds

About 8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one

8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one (PubChem CID 3437110) has the molecular formula C7H12N3O+ and a molecular weight of 154.19 g/mol. Its IUPAC name is 8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one.

Molecular Properties

Compound Name8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one
PubChem CID3437110
Molecular FormulaC7H12N3O+
Molecular Weight154.19 g/mol
Exact Mass154.10
IUPAC Name8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one
SMILESC[N+]1=C2NCCN2C(=O)CC1
InChIInChI=1S/C7H11N3O/c1-9-4-2-6(11)10-5-3-8-7(9)10/h2-5H2,1H3/p+1
InChIKeyQSTYPVLKHSQITM-UHFFFAOYSA-O
XLogP-1.18
TPSA35.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one?
The IUPAC name of 8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one (CID 3437110) is 8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one.
What is the SMILES notation for 8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one?
The canonical SMILES for 8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one is C[N+]1=C2NCCN2C(=O)CC1.
What is the InChIKey of 8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one?
The InChIKey is QSTYPVLKHSQITM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11N3O/c1-9-4-2-6(11)10-5-3-8-7(9)10/h2-5H2,1H3/p+1.
What are the key properties of 8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one?
8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one has a molecular weight of 154.19 g/mol, XLogP of -1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrimidin-8-ium-5-one is sourced from PubChem (CID 3437110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).