1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C25H27FN6O4S — CID 129177184

About 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129177184) has the molecular formula C25H27FN6O4S and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129177184
• Molecular Formula: C25H27FN6O4S
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.18
• IUPAC Name: 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1CCn1c(=O)n(C(C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C25H27FN6O4S/c1-15-20-22(34)31(16(2)21(33)29-11-4-5-12-29)25(35)30(24(20)37-23(15)32-27-9-10-28-32)13-8-17-14-18(26)6-7-19(17)36-3/h6-7,9-10,14,16H,4-5,8,11-13H2,1-3H3
• InChIKey: XGPXISHFQFBWPW-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 104.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129177184) is 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1CCn1c(=O)n(C(C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3nccn3)sc21.

What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is XGPXISHFQFBWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4S/c1-15-20-22(34)31(16(2)21(33)29-11-4-5-12-29)25(35)30(24(20)37-23(15)32-27-9-10-28-32)13-8-17-14-18(26)6-7-19(17)36-3/h6-7,9-10,14,16H,4-5,8,11-13H2,1-3H3.

What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 526.59 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129177184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).