6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione

C24H26BrN5O5S — CID 71570410

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

6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 71570410) has the molecular formula C24H26BrN5O5S and a molecular weight of 576.47 g/mol. Its IUPAC name is 6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 71570410
• Molecular Formula: C24H26BrN5O5S
• Molecular Weight: 576.47 g/mol
• Exact Mass: 575.08
• IUPAC Name: 6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccccc1[C@H](Cn1c(=O)n(Cc2ncn[nH]2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1
• InChI: InChI=1S/C24H26BrN5O5S/c1-14-20-22(31)29(12-19-26-13-27-28-19)24(32)30(23(20)36-21(14)25)11-18(35-15-7-9-34-10-8-15)16-5-3-4-6-17(16)33-2/h3-6,13,15,18H,7-12H2,1-2H3,(H,26,27,28)/t18-/m0/s1
• InChIKey: YVKLUZKXVHGMOX-SFHVURJKSA-N
• XLogP: 3.41
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.47
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 71570410) is 6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1[C@H](Cn1c(=O)n(Cc2ncn[nH]2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.

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

The InChIKey is YVKLUZKXVHGMOX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26BrN5O5S/c1-14-20-22(31)29(12-19-26-13-27-28-19)24(32)30(23(20)36-21(14)25)11-18(35-15-7-9-34-10-8-15)16-5-3-4-6-17(16)33-2/h3-6,13,15,18H,7-12H2,1-2H3,(H,26,27,28)/t18-/m0/s1.

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

6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 576.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71570410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).