1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione

C25H29F3N4O4 — CID 70201941

About 1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione

1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione (PubChem CID 70201941) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione
• PubChem CID: 70201941
• Molecular Formula: C25H29F3N4O4
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.21
• IUPAC Name: 1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione
• SMILES: Cc1cn(Cc2ccoc2)c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
• InChI: InChI=1S/C25H29F3N4O4/c1-19-15-31(16-20-7-14-35-17-20)24(34)32(23(19)33)9-4-8-29-10-12-30(13-11-29)21-5-2-3-6-22(21)36-18-25(26,27)28/h2-3,5-7,14-15,17H,4,8-13,16,18H2,1H3
• InChIKey: DKXCIUZUMSCBJG-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 72.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione (CID 70201941) is 1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione is Cc1cn(Cc2ccoc2)c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O.

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

The InChIKey is DKXCIUZUMSCBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4/c1-19-15-31(16-20-7-14-35-17-20)24(34)32(23(19)33)9-4-8-29-10-12-30(13-11-29)21-5-2-3-6-22(21)36-18-25(26,27)28/h2-3,5-7,14-15,17H,4,8-13,16,18H2,1H3.

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

1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione has a molecular weight of 506.53 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70201941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).