6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C31H33F3N4O4 — CID 46075454

About 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 46075454) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 46075454
• Molecular Formula: C31H33F3N4O4
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.25
• IUPAC Name: 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)NC(c2ccccc2C(F)(F)F)C2=C1CN(C(Cc1ccccc1)C(=O)N1CC(C)OC(C)C1)C2=O
• InChI: InChI=1S/C31H33F3N4O4/c1-4-14-37-25-18-38(24(15-21-10-6-5-7-11-21)28(39)36-16-19(2)42-20(3)17-36)29(40)26(25)27(35-30(37)41)22-12-8-9-13-23(22)31(32,33)34/h4-13,19-20,24,27H,1,14-18H2,2-3H3,(H,35,41)
• InChIKey: IQUCEGPHWFGNQL-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 46075454) is 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2ccccc2C(F)(F)F)C2=C1CN(C(Cc1ccccc1)C(=O)N1CC(C)OC(C)C1)C2=O.

What is the InChIKey of 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is IQUCEGPHWFGNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c1-4-14-37-25-18-38(24(15-21-10-6-5-7-11-21)28(39)36-16-19(2)42-20(3)17-36)29(40)26(25)27(35-30(37)41)22-12-8-9-13-23(22)31(32,33)34/h4-13,19-20,24,27H,1,14-18H2,2-3H3,(H,35,41).

What are the key properties of 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 582.62 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(2,6-dimethylmorpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 46075454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).