2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C₁₈H₂₉F₃N₂O — CID 155313532

About 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 155313532) has the molecular formula C₁₈H₂₉F₃N₂O and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
• PubChem CID: 155313532
• Molecular Formula: C₁₈H₂₉F₃N₂O
• Molecular Weight: 346.44 g/mol
• Exact Mass: 346.22
• IUPAC Name: 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
• SMILES: CCCCCCC(CCCCCC)c1nc(C(F)(F)F)cc(=O)[nH]1
• InChI: InChI=1S/C18H29F3N2O/c1-3-5-7-9-11-14(12-10-8-6-4-2)17-22-15(18(19,20)21)13-16(24)23-17/h13-14H,3-12H2,1-2H3,(H,22,23,24)
• InChIKey: UKWHEHQFOXPALC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 45.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.44
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?

The IUPAC name of 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 155313532) is 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

What is the SMILES notation for 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?

The canonical SMILES for 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCCCCCC(CCCCCC)c1nc(C(F)(F)F)cc(=O)[nH]1.

What is the InChIKey of 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?

The InChIKey is UKWHEHQFOXPALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N2O/c1-3-5-7-9-11-14(12-10-8-6-4-2)17-22-15(18(19,20)21)13-16(24)23-17/h13-14H,3-12H2,1-2H3,(H,22,23,24).

What are the key properties of 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?

2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 346.44 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 155313532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155313532 — identifiers, structure, computed properties (public domain)

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