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

C30H36FN5O6S — CID 149050226

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

3-(4-cyclobutyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 149050226) has the molecular formula C30H36FN5O6S and a molecular weight of 613.71 g/mol. Its IUPAC name is 3-(4-cyclobutyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-cyclobutyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 149050226
• Molecular Formula: C30H36FN5O6S
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.24
• IUPAC Name: 3-(4-cyclobutyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCO[C@@H](Cn1c(=O)n(C(C)(C)C(=O)CC2CCC2)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C30H36FN5O6S/c1-18-25-26(38)35(30(2,3)24(37)15-19-7-6-8-19)29(39)34(28(25)43-27(18)36-32-11-12-33-36)17-23(42-14-13-40-4)21-16-20(31)9-10-22(21)41-5/h9-12,16,19,23H,6-8,13-15,17H2,1-5H3/t23-/m0/s1
• InChIKey: QJRFDZAWMZBBIN-QHCPKHFHSA-N
• XLogP: 4.16
• TPSA: 119.47 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
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 3-(4-cyclobutyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(4-cyclobutyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 149050226) is 3-(4-cyclobutyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-(4-cyclobutyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COCCO[C@@H](Cn1c(=O)n(C(C)(C)C(=O)CC2CCC2)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.

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

The InChIKey is QJRFDZAWMZBBIN-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36FN5O6S/c1-18-25-26(38)35(30(2,3)24(37)15-19-7-6-8-19)29(39)34(28(25)43-27(18)36-32-11-12-33-36)17-23(42-14-13-40-4)21-16-20(31)9-10-22(21)41-5/h9-12,16,19,23H,6-8,13-15,17H2,1-5H3/t23-/m0/s1.

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

3-(4-cyclobutyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 613.71 g/mol, XLogP of 4.16, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyclobutyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 149050226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).