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

C22H29F3N6O2 — CID 67374049

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

1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione (PubChem CID 67374049) has the molecular formula C22H29F3N6O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione
• PubChem CID: 67374049
• Molecular Formula: C22H29F3N6O2
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.23
• IUPAC Name: 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione
• SMILES: C/C(=C\CN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C22H29F3N6O2/c1-15(14-31-8-6-18(32)28-20(31)33)5-7-29-9-11-30(12-10-29)17-13-16(22(23,24)25)26-19(27-17)21(2,3)4/h5-6,8,13H,7,9-12,14H2,1-4H3,(H,28,32,33)/b15-5+
• InChIKey: ZZXNVAIXSKMRFI-PJQLUOCWSA-N
• XLogP: 2.41
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	2.41
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-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione (CID 67374049) is 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione is C/C(=C\CN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)Cn1ccc(=O)[nH]c1=O.

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

The InChIKey is ZZXNVAIXSKMRFI-PJQLUOCWSA-N. The full InChI is InChI=1S/C22H29F3N6O2/c1-15(14-31-8-6-18(32)28-20(31)33)5-7-29-9-11-30(12-10-29)17-13-16(22(23,24)25)26-19(27-17)21(2,3)4/h5-6,8,13H,7,9-12,14H2,1-4H3,(H,28,32,33)/b15-5+.

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

1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione has a molecular weight of 466.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 67374049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).