1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-2,4-dioxopyrimidine-5-carbonitrile

C22H28F3N7O2 — CID 11754850

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 11754850) has the molecular formula C22H28F3N7O2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-2,4-dioxopyrimidine-5-carbonitrile
• PubChem CID: 11754850
• Molecular Formula: C22H28F3N7O2
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.23
• IUPAC Name: 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-2,4-dioxopyrimidine-5-carbonitrile
• SMILES: CC(C)(C)c1nc(N2CCN(CCCCn3cc(C#N)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
• InChI: InChI=1S/C22H28F3N7O2/c1-21(2,3)19-27-16(22(23,24)25)12-17(28-19)31-10-8-30(9-11-31)6-4-5-7-32-14-15(13-26)18(33)29-20(32)34/h12,14H,4-11H2,1-3H3,(H,29,33,34)
• InChIKey: UHBDOJLDXNFRPT-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 110.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]butyl]-2,4-dioxopyrimidine-5-carbonitrile?

The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 11754850) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-2,4-dioxopyrimidine-5-carbonitrile.

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

The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-2,4-dioxopyrimidine-5-carbonitrile is CC(C)(C)c1nc(N2CCN(CCCCn3cc(C#N)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1.

What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-2,4-dioxopyrimidine-5-carbonitrile?

The InChIKey is UHBDOJLDXNFRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O2/c1-21(2,3)19-27-16(22(23,24)25)12-17(28-19)31-10-8-30(9-11-31)6-4-5-7-32-14-15(13-26)18(33)29-20(32)34/h12,14H,4-11H2,1-3H3,(H,29,33,34).

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

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 479.51 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]butyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 11754850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).