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

C23H28F3N3O3S — CID 10163041

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

5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10163041) has the molecular formula C23H28F3N3O3S and a molecular weight of 483.56 g/mol. Its IUPAC name is 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 10163041
• Molecular Formula: C23H28F3N3O3S
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.18
• IUPAC Name: 5-[[2-hydroxyethyl(methyl)amino]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(CN(C)CCO)c(Cc3ccccc3C(F)(F)F)sc21
• InChI: InChI=1S/C23H28F3N3O3S/c1-14(2)12-29-21-19(20(31)28(4)22(29)32)16(13-27(3)9-10-30)18(33-21)11-15-7-5-6-8-17(15)23(24,25)26/h5-8,14,30H,9-13H2,1-4H3
• InChIKey: CUAKTWIXHFENGU-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 67.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 10163041) is 5-[[2-hydroxyethyl(methyl)amino]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-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[[2-hydroxyethyl(methyl)amino]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(CN(C)CCO)c(Cc3ccccc3C(F)(F)F)sc21.

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

The InChIKey is CUAKTWIXHFENGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3S/c1-14(2)12-29-21-19(20(31)28(4)22(29)32)16(13-27(3)9-10-30)18(33-21)11-15-7-5-6-8-17(15)23(24,25)26/h5-8,14,30H,9-13H2,1-4H3.

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

5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 483.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10163041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).