5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

C15H10ClF8N3O2 — CID 137167300

About 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (PubChem CID 137167300) has the molecular formula C15H10ClF8N3O2 and a molecular weight of 451.70 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
• PubChem CID: 137167300
• Molecular Formula: C15H10ClF8N3O2
• Molecular Weight: 451.70 g/mol
• Exact Mass: 451.03
• IUPAC Name: 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
• SMILES: CCNc1nc(C(F)(F)C(F)(F)F)c(Oc2ccc(Cl)c(C(F)(F)F)c2)c(=O)[nH]1
• InChI: InChI=1S/C15H10ClF8N3O2/c1-2-25-12-26-10(13(17,18)15(22,23)24)9(11(28)27-12)29-6-3-4-8(16)7(5-6)14(19,20)21/h3-5H,2H2,1H3,(H2,25,26,27,28)
• InChIKey: DMJRZHOQBGBDIV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?

The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (CID 137167300) is 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?

The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is CCNc1nc(C(F)(F)C(F)(F)F)c(Oc2ccc(Cl)c(C(F)(F)F)c2)c(=O)[nH]1.

What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?

The InChIKey is DMJRZHOQBGBDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF8N3O2/c1-2-25-12-26-10(13(17,18)15(22,23)24)9(11(28)27-12)29-6-3-4-8(16)7(5-6)14(19,20)21/h3-5H,2H2,1H3,(H2,25,26,27,28).

What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?

5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 451.70 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137167300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).