5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

C26H32F3N3O3S — CID 10301751

About 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10301751) has the molecular formula C26H32F3N3O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 10301751
• Molecular Formula: C26H32F3N3O3S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.21
• IUPAC Name: 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(CN3CCC(O)C(C)C3)c(Cc3ccccc3C(F)(F)F)sc21
• InChI: InChI=1S/C26H32F3N3O3S/c1-15(2)12-32-24-22(23(34)30(4)25(32)35)18(14-31-10-9-20(33)16(3)13-31)21(36-24)11-17-7-5-6-8-19(17)26(27,28)29/h5-8,15-16,20,33H,9-14H2,1-4H3
• InChIKey: XIIOLRPGNXYLGU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 67.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 10301751) is 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(CN3CCC(O)C(C)C3)c(Cc3ccccc3C(F)(F)F)sc21.

What is the InChIKey of 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is XIIOLRPGNXYLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O3S/c1-15(2)12-32-24-22(23(34)30(4)25(32)35)18(14-31-10-9-20(33)16(3)13-31)21(36-24)11-17-7-5-6-8-19(17)26(27,28)29/h5-8,15-16,20,33H,9-14H2,1-4H3.

What are the key properties of 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 523.62 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10301751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).