6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C20H26N4O6S — CID 134384695

About 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 134384695) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 134384695
• Molecular Formula: C20H26N4O6S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.16
• IUPAC Name: 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCn1c(=O)n(C2CC(OC)C2)c(=O)c2c(C)c(CN3CCNC(=O)C3=O)sc21
• InChI: InChI=1S/C20H26N4O6S/c1-11-14(10-22-5-4-21-16(25)18(22)27)31-19-15(11)17(26)24(12-8-13(9-12)30-3)20(28)23(19)6-7-29-2/h12-13H,4-10H2,1-3H3,(H,21,25)
• InChIKey: LZSOOJSKGQUGAD-UHFFFAOYSA-N
• XLogP: -0.01
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 134384695) is 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is COCCn1c(=O)n(C2CC(OC)C2)c(=O)c2c(C)c(CN3CCNC(=O)C3=O)sc21.

What is the InChIKey of 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is LZSOOJSKGQUGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-11-14(10-22-5-4-21-16(25)18(22)27)31-19-15(11)17(26)24(12-8-13(9-12)30-3)20(28)23(19)6-7-29-2/h12-13H,4-10H2,1-3H3,(H,21,25).

What are the key properties of 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?

6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 450.52 g/mol, XLogP of -0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,3-dioxopiperazin-1-yl)methyl]-3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 134384695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).