6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C23H28F3N5O4 — CID 46168317

About 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 46168317) has the molecular formula C23H28F3N5O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 46168317
• Molecular Formula: C23H28F3N5O4
• Molecular Weight: 495.50 g/mol
• Exact Mass: 495.21
• IUPAC Name: 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: COCCN1CCN(C(=O)CN2CC3=C(C2=O)C(c2ccccc2C(F)(F)F)NC(=O)N3C)CC1
• InChI: InChI=1S/C23H28F3N5O4/c1-28-17-13-31(14-18(32)30-9-7-29(8-10-30)11-12-35-2)21(33)19(17)20(27-22(28)34)15-5-3-4-6-16(15)23(24,25)26/h3-6,20H,7-14H2,1-2H3,(H,27,34)
• InChIKey: YDMJWKACFVCHJE-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 46168317) is 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is COCCN1CCN(C(=O)CN2CC3=C(C2=O)C(c2ccccc2C(F)(F)F)NC(=O)N3C)CC1.

What is the InChIKey of 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is YDMJWKACFVCHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O4/c1-28-17-13-31(14-18(32)30-9-7-29(8-10-30)11-12-35-2)21(33)19(17)20(27-22(28)34)15-5-3-4-6-16(15)23(24,25)26/h3-6,20H,7-14H2,1-2H3,(H,27,34).

What are the key properties of 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 495.50 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 46168317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).