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

C25H24F3N3O3S — CID 10228952

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

5-[hydroxy(pyridin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10228952) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is 5-[hydroxy(pyridin-3-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-[hydroxy(pyridin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 10228952
• Molecular Formula: C25H24F3N3O3S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.15
• IUPAC Name: 5-[hydroxy(pyridin-3-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(C(O)c3cccnc3)c(Cc3ccccc3C(F)(F)F)sc21
• InChI: InChI=1S/C25H24F3N3O3S/c1-14(2)13-31-23-20(22(33)30(3)24(31)34)19(21(32)16-8-6-10-29-12-16)18(35-23)11-15-7-4-5-9-17(15)25(26,27)28/h4-10,12,14,21,32H,11,13H2,1-3H3
• InChIKey: PDWVWMGKWWXDIB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 77.12 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	503.55
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy(pyridin-3-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-[hydroxy(pyridin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 10228952) is 5-[hydroxy(pyridin-3-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-[hydroxy(pyridin-3-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-[hydroxy(pyridin-3-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(C(O)c3cccnc3)c(Cc3ccccc3C(F)(F)F)sc21.

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

The InChIKey is PDWVWMGKWWXDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/c1-14(2)13-31-23-20(22(33)30(3)24(31)34)19(21(32)16-8-6-10-29-12-16)18(35-23)11-15-7-4-5-9-17(15)25(26,27)28/h4-10,12,14,21,32H,11,13H2,1-3H3.

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

5-[hydroxy(pyridin-3-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 503.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[hydroxy(pyridin-3-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 10228952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).