1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-3-(2-hydroxyethyl)-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C23H26FN5O6S — CID 129101321

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-3-(2-hydroxyethyl)-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-3-(2-hydroxyethyl)-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101321) has the molecular formula C23H26FN5O6S and a molecular weight of 519.56 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-3-(2-hydroxyethyl)-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-3-(2-hydroxyethyl)-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129101321
• Molecular Formula: C23H26FN5O6S
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.16
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-3-(2-hydroxyethyl)-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCO[C@@H](Cn1c(=O)n(CCO)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C23H26FN5O6S/c1-14-19-20(31)27(8-9-30)23(32)28(22(19)36-21(14)29-25-6-7-26-29)13-18(35-11-10-33-2)16-12-15(24)4-5-17(16)34-3/h4-7,12,18,30H,8-11,13H2,1-3H3/t18-/m0/s1
• InChIKey: ODIVQSJHGIEZCJ-SFHVURJKSA-N
• XLogP: 1.66
• TPSA: 122.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-3-(2-hydroxyethyl)-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129101321) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-3-(2-hydroxyethyl)-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-3-(2-hydroxyethyl)-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COCCO[C@@H](Cn1c(=O)n(CCO)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.

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

The InChIKey is ODIVQSJHGIEZCJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26FN5O6S/c1-14-19-20(31)27(8-9-30)23(32)28(22(19)36-21(14)29-25-6-7-26-29)13-18(35-11-10-33-2)16-12-15(24)4-5-17(16)34-3/h4-7,12,18,30H,8-11,13H2,1-3H3/t18-/m0/s1.

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-3-(2-hydroxyethyl)-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 519.56 g/mol, XLogP of 1.66, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-3-(2-hydroxyethyl)-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).