6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C25H30BrN3O6S — CID 129101318

About 6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione

6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101318) has the molecular formula C25H30BrN3O6S and a molecular weight of 580.50 g/mol. Its IUPAC name is 6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129101318
• Molecular Formula: C25H30BrN3O6S
• Molecular Weight: 580.50 g/mol
• Exact Mass: 579.10
• IUPAC Name: 6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccccc1[C@H](Cn1c(=O)n(C2CCNC2O)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1
• InChI: InChI=1S/C25H30BrN3O6S/c1-14-20-23(31)29(17-7-10-27-22(17)30)25(32)28(24(20)36-21(14)26)13-19(35-15-8-11-34-12-9-15)16-5-3-4-6-18(16)33-2/h3-6,15,17,19,22,27,30H,7-13H2,1-2H3/t17?,19-,22?/m0/s1
• InChIKey: MVXAJQRUTWHBIJ-OZWAEMERSA-N
• XLogP: 3.09
• TPSA: 103.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 129101318) is 6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1[C@H](Cn1c(=O)n(C2CCNC2O)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.

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

The InChIKey is MVXAJQRUTWHBIJ-OZWAEMERSA-N. The full InChI is InChI=1S/C25H30BrN3O6S/c1-14-20-23(31)29(17-7-10-27-22(17)30)25(32)28(24(20)36-21(14)26)13-19(35-15-8-11-34-12-9-15)16-5-3-4-6-18(16)33-2/h3-6,15,17,19,22,27,30H,7-13H2,1-2H3/t17?,19-,22?/m0/s1.

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

6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 580.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).