2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide

C8H14IN3O — CID 150127688

IUPAC2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide
SMILESCC[NH+]1C=C2CCNC(=O)N2C1.[I-]
InChIInChI=1S/C8H13N3O.HI/c1-2-10-5-7-3-4-9-8(12)11(7)6-10;/h5H,2-4,6H2,1H3,(H,9,12);1H
InChIKeyBQZYWTBNMYOKTA-UHFFFAOYSA-N
MW295.12 g/mol
LogP-3.88
Rot. Bonds1

About 2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide

2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide (PubChem CID 150127688) has the molecular formula C8H14IN3O and a molecular weight of 295.12 g/mol. Its IUPAC name is 2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide.

Molecular Properties

Compound Name2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide
PubChem CID150127688
Molecular FormulaC8H14IN3O
Molecular Weight295.12 g/mol
Exact Mass295.02
IUPAC Name2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide
SMILESCC[NH+]1C=C2CCNC(=O)N2C1.[I-]
InChIInChI=1S/C8H13N3O.HI/c1-2-10-5-7-3-4-9-8(12)11(7)6-10;/h5H,2-4,6H2,1H3,(H,9,12);1H
InChIKeyBQZYWTBNMYOKTA-UHFFFAOYSA-N
XLogP-3.88
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 5-3.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide?
The IUPAC name of 2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide (CID 150127688) is 2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide.
What is the SMILES notation for 2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide?
The canonical SMILES for 2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide is CC[NH+]1C=C2CCNC(=O)N2C1.[I-].
What is the InChIKey of 2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide?
The InChIKey is BQZYWTBNMYOKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O.HI/c1-2-10-5-7-3-4-9-8(12)11(7)6-10;/h5H,2-4,6H2,1H3,(H,9,12);1H.
What are the key properties of 2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide?
2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide has a molecular weight of 295.12 g/mol, XLogP of -3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,6,7,8-tetrahydro-2H-imidazo[1,5-c]pyrimidin-2-ium-5-one iodide is sourced from PubChem (CID 150127688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).