6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

C25H27BrFN3O6S — CID 129101093

About 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101093) has the molecular formula C25H27BrFN3O6S and a molecular weight of 596.48 g/mol. Its IUPAC name is 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129101093
• Molecular Formula: C25H27BrFN3O6S
• Molecular Weight: 596.48 g/mol
• Exact Mass: 595.08
• IUPAC Name: 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1
• InChI: InChI=1S/C25H27BrFN3O6S/c1-13-20-23(32)30(17-5-8-28-22(17)31)25(33)29(24(20)37-21(13)26)12-19(36-15-6-9-35-10-7-15)16-11-14(27)3-4-18(16)34-2/h3-4,11,15,17,19H,5-10,12H2,1-2H3,(H,28,31)/t17?,19-/m0/s1
• InChIKey: UNPMGUDXZIOUTB-NNBQYGFHSA-N
• XLogP: 3.44
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.48
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129101093) is 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.

What is the InChIKey of 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is UNPMGUDXZIOUTB-NNBQYGFHSA-N. The full InChI is InChI=1S/C25H27BrFN3O6S/c1-13-20-23(32)30(17-5-8-28-22(17)31)25(33)29(24(20)37-21(13)26)12-19(36-15-6-9-35-10-7-15)16-11-14(27)3-4-18(16)34-2/h3-4,11,15,17,19H,5-10,12H2,1-2H3,(H,28,31)/t17?,19-/m0/s1.

What are the key properties of 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 596.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).