5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C₁₁H₁₄F₃IN₂O₂ — CID 136890457

About 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890457) has the molecular formula C₁₁H₁₄F₃IN₂O₂ and a molecular weight of 390.14 g/mol. Its IUPAC name is 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
• PubChem CID: 136890457
• Molecular Formula: C₁₁H₁₄F₃IN₂O₂
• Molecular Weight: 390.14 g/mol
• Exact Mass: 390.01
• IUPAC Name: 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
• SMILES: CC(C)Cc1nc(COCC(F)(F)F)[nH]c(=O)c1I
• InChI: InChI=1S/C11H14F3IN2O2/c1-6(2)3-7-9(15)10(18)17-8(16-7)4-19-5-11(12,13)14/h6H,3-5H2,1-2H3,(H,16,17,18)
• InChIKey: DUBHADMBXARXNA-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.14
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?

The IUPAC name of 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890457) is 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

What is the SMILES notation for 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?

The canonical SMILES for 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is CC(C)Cc1nc(COCC(F)(F)F)[nH]c(=O)c1I.

What is the InChIKey of 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?

The InChIKey is DUBHADMBXARXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3IN2O2/c1-6(2)3-7-9(15)10(18)17-8(16-7)4-19-5-11(12,13)14/h6H,3-5H2,1-2H3,(H,16,17,18).

What are the key properties of 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?

5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 390.14 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136890457 — identifiers, structure, computed properties (public domain)

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