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

C26H24F3N3O3S — CID 10229558

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

3-methyl-1-(2-methylpropyl)-5-(3-methylpyridine-2-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10229558) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-5-(3-methylpyridine-2-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-methyl-1-(2-methylpropyl)-5-(3-methylpyridine-2-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 10229558
• Molecular Formula: C26H24F3N3O3S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.15
• IUPAC Name: 3-methyl-1-(2-methylpropyl)-5-(3-methylpyridine-2-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1cccnc1C(=O)c1c(Cc2ccccc2C(F)(F)F)sc2c1c(=O)n(C)c(=O)n2CC(C)C
• InChI: InChI=1S/C26H24F3N3O3S/c1-14(2)13-32-24-20(23(34)31(4)25(32)35)19(22(33)21-15(3)8-7-11-30-21)18(36-24)12-16-9-5-6-10-17(16)26(27,28)29/h5-11,14H,12-13H2,1-4H3
• InChIKey: CUXOYHSVBNJJOZ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 73.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-methyl-1-(2-methylpropyl)-5-(3-methylpyridine-2-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 10229558) is 3-methyl-1-(2-methylpropyl)-5-(3-methylpyridine-2-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-methyl-1-(2-methylpropyl)-5-(3-methylpyridine-2-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is Cc1cccnc1C(=O)c1c(Cc2ccccc2C(F)(F)F)sc2c1c(=O)n(C)c(=O)n2CC(C)C.

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

The InChIKey is CUXOYHSVBNJJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-14(2)13-32-24-20(23(34)31(4)25(32)35)19(22(33)21-15(3)8-7-11-30-21)18(36-24)12-16-9-5-6-10-17(16)26(27,28)29/h5-11,14H,12-13H2,1-4H3.

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

3-methyl-1-(2-methylpropyl)-5-(3-methylpyridine-2-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 515.56 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-(2-methylpropyl)-5-(3-methylpyridine-2-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10229558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).