Aminometradine

C₉H₁₃N₃O₂ — CID 12551

About Aminometradine

Aminometradine (PubChem CID 12551) has the molecular formula C₉H₁₃N₃O₂ and a molecular weight of 195.22 g/mol. Its IUPAC name is 6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: Aminometradine
• PubChem CID: 12551
• Molecular Formula: C₉H₁₃N₃O₂
• Molecular Weight: 195.22 g/mol
• Exact Mass: 195.10
• IUPAC Name: 6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione
• SMILES: C=CCn1c(N)cc(=O)n(CC)c1=O
• InChI: InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3
• InChIKey: NGXUUAFYUCOICP-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 70.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	195.22
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Aminometradine?

The IUPAC name of Aminometradine (CID 12551) is 6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione.

What is the SMILES notation for Aminometradine?

The canonical SMILES for Aminometradine is C=CCn1c(N)cc(=O)n(CC)c1=O.

What is the InChIKey of Aminometradine?

The InChIKey is NGXUUAFYUCOICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3.

What are the key properties of Aminometradine?

Aminometradine has a molecular weight of 195.22 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Aminometradine is sourced from PubChem (CID 12551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12551 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 169 — approved-drug record (CC BY-SA 4.0)

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