1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride

C28H34ClF3N4O3 — CID 70202757

About 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride

1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride (PubChem CID 70202757) has the molecular formula C28H34ClF3N4O3 and a molecular weight of 567.05 g/mol. Its IUPAC name is 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride
• PubChem CID: 70202757
• Molecular Formula: C28H34ClF3N4O3
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.23
• IUPAC Name: 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride
• SMILES: Cc1c(C)n(Cc2ccccc2)c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O.Cl
• InChI: InChI=1S/C28H33F3N4O3.ClH/c1-21-22(2)35(19-23-9-4-3-5-10-23)27(37)34(26(21)36)14-8-13-32-15-17-33(18-16-32)24-11-6-7-12-25(24)38-20-28(29,30)31;/h3-7,9-12H,8,13-20H2,1-2H3;1H
• InChIKey: BVMCCJLLGPISJZ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 59.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.05
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride?

The IUPAC name of 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride (CID 70202757) is 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride.

What is the SMILES notation for 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride?

The canonical SMILES for 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride is Cc1c(C)n(Cc2ccccc2)c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O.Cl.

What is the InChIKey of 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride?

The InChIKey is BVMCCJLLGPISJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3.ClH/c1-21-22(2)35(19-23-9-4-3-5-10-23)27(37)34(26(21)36)14-8-13-32-15-17-33(18-16-32)24-11-6-7-12-25(24)38-20-28(29,30)31;/h3-7,9-12H,8,13-20H2,1-2H3;1H.

What are the key properties of 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride?

1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 567.05 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 70202757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).