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

C29H37N5O6S — CID 153250416

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

3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(2-methoxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 153250416) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(2-methoxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(2-methoxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 153250416
• Molecular Formula: C29H37N5O6S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.25
• IUPAC Name: 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(2-methoxyethoxy)-2-(2-methoxyphenyl)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)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)c1ccccc1OC
• InChI: InChI=1S/C29H37N5O6S/c1-18(2)16-23(35)29(4,5)33-25(36)24-19(3)26(34-30-12-13-31-34)41-27(24)32(28(33)37)17-22(40-15-14-38-6)20-10-8-9-11-21(20)39-7/h8-13,18,22H,14-17H2,1-7H3/t22-/m0/s1
• InChIKey: WTFGIOSKQWFILD-QFIPXVFZSA-N
• XLogP: 3.88
• TPSA: 119.47 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	3.88
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-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(2-methoxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(2-methoxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 153250416) is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(2-methoxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(2-methoxyethoxy)-2-(2-methoxyphenyl)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)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)c1ccccc1OC.

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

The InChIKey is WTFGIOSKQWFILD-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-18(2)16-23(35)29(4,5)33-25(36)24-19(3)26(34-30-12-13-31-34)41-27(24)32(28(33)37)17-22(40-15-14-38-6)20-10-8-9-11-21(20)39-7/h8-13,18,22H,14-17H2,1-7H3/t22-/m0/s1.

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

3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(2-methoxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 583.71 g/mol, XLogP of 3.88, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(2-methoxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 153250416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).