N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide

C26H27F3N4O4 — CID 42818763

About N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide

N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (PubChem CID 42818763) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• PubChem CID: 42818763
• Molecular Formula: C26H27F3N4O4
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• SMILES: COCCNC(=O)C(Cc1ccccc1)N1CC2=C(C1=O)C(c1ccccc1C(F)(F)F)NC(=O)N2C
• InChI: InChI=1S/C26H27F3N4O4/c1-32-20-15-33(19(23(34)30-12-13-37-2)14-16-8-4-3-5-9-16)24(35)21(20)22(31-25(32)36)17-10-6-7-11-18(17)26(27,28)29/h3-11,19,22H,12-15H2,1-2H3,(H,30,34)(H,31,36)
• InChIKey: WNLFJOIDZJELQW-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The IUPAC name of N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (CID 42818763) is N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

What is the SMILES notation for N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The canonical SMILES for N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is COCCNC(=O)C(Cc1ccccc1)N1CC2=C(C1=O)C(c1ccccc1C(F)(F)F)NC(=O)N2C.

What is the InChIKey of N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The InChIKey is WNLFJOIDZJELQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-32-20-15-33(19(23(34)30-12-13-37-2)14-16-8-4-3-5-9-16)24(35)21(20)22(31-25(32)36)17-10-6-7-11-18(17)26(27,28)29/h3-11,19,22H,12-15H2,1-2H3,(H,30,34)(H,31,36).

What are the key properties of N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide has a molecular weight of 516.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 42818763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).