1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione

C23H31F3N6O2 — CID 67374281

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione (PubChem CID 67374281) has the molecular formula C23H31F3N6O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 67374281
• Molecular Formula: C23H31F3N6O2
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.25
• IUPAC Name: 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione
• SMILES: CC(=CCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H31F3N6O2/c1-15(13-32-14-16(2)19(33)29-21(32)34)6-7-30-8-10-31(11-9-30)18-12-17(23(24,25)26)27-20(28-18)22(3,4)5/h6,12,14H,7-11,13H2,1-5H3,(H,29,33,34)
• InChIKey: OIMMZWSIEHERIL-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione (CID 67374281) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione is CC(=CCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)Cn1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione?

The InChIKey is OIMMZWSIEHERIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6O2/c1-15(13-32-14-16(2)19(33)29-21(32)34)6-7-30-8-10-31(11-9-30)18-12-17(23(24,25)26)27-20(28-18)22(3,4)5/h6,12,14H,7-11,13H2,1-5H3,(H,29,33,34).

What are the key properties of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione?

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 480.54 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67374281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).