5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride

C20H24ClF3N4O3 — CID 172652679

About 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride

5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride (PubChem CID 172652679) has the molecular formula C20H24ClF3N4O3 and a molecular weight of 460.88 g/mol. Its IUPAC name is 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride
• PubChem CID: 172652679
• Molecular Formula: C20H24ClF3N4O3
• Molecular Weight: 460.88 g/mol
• Exact Mass: 460.15
• IUPAC Name: 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride
• SMILES: C=C1C=NC(=O)N(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)C1=O.Cl
• InChI: InChI=1S/C20H23F3N4O3.ClH/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23;/h2-3,5-6,13H,1,4,7-12,14H2;1H
• InChIKey: OJPSECYSBHPQRH-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 65.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.88
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride?

The IUPAC name of 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride (CID 172652679) is 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride.

What is the SMILES notation for 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride?

The canonical SMILES for 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride is C=C1C=NC(=O)N(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)C1=O.Cl.

What is the InChIKey of 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride?

The InChIKey is OJPSECYSBHPQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3.ClH/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23;/h2-3,5-6,13H,1,4,7-12,14H2;1H.

What are the key properties of 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride?

5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 460.88 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 172652679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).