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

C25H30F3N3O3S — CID 22484121

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

5-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 22484121) has the molecular formula C25H30F3N3O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is 5-[(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 22484121
• Molecular Formula: C25H30F3N3O3S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.20
• IUPAC Name: 5-[(4-hydroxypiperidin-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)CC3)c(Cc3ccccc3C(F)(F)F)sc21
• InChI: InChI=1S/C25H30F3N3O3S/c1-15(2)13-31-23-21(22(33)29(3)24(31)34)18(14-30-10-8-17(32)9-11-30)20(35-23)12-16-6-4-5-7-19(16)25(26,27)28/h4-7,15,17,32H,8-14H2,1-3H3
• InChIKey: AEYGKVJMLJKDSR-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 67.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 22484121) is 5-[(4-hydroxypiperidin-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-hydroxypiperidin-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-hydroxypiperidin-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)CC3)c(Cc3ccccc3C(F)(F)F)sc21.

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

The InChIKey is AEYGKVJMLJKDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3S/c1-15(2)13-31-23-21(22(33)29(3)24(31)34)18(14-30-10-8-17(32)9-11-30)20(35-23)12-16-6-4-5-7-19(16)25(26,27)28/h4-7,15,17,32H,8-14H2,1-3H3.

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

5-[(4-hydroxypiperidin-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 509.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-hydroxypiperidin-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 22484121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).