3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium

C32H41F3N5O2+ — CID 70265938

About 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium

3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium (PubChem CID 70265938) has the molecular formula C32H41F3N5O2+ and a molecular weight of 584.71 g/mol. Its IUPAC name is 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium.

Molecular Properties

• Compound Name: 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium
• PubChem CID: 70265938
• Molecular Formula: C32H41F3N5O2+
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.32
• IUPAC Name: 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium
• SMILES: C[N+](C)(CCCN1CC2=C(C1=O)C(c1ccc(N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1)CCC1CCCCC1
• InChI: InChI=1S/C32H40F3N5O2/c1-40(2,19-16-22-8-4-3-5-9-22)18-7-17-38-21-27-28(30(38)41)29(23-12-14-25(36)15-13-23)37-31(42)39(27)26-11-6-10-24(20-26)32(33,34)35/h6,10-15,20,22,29H,3-5,7-9,16-19,21,36H2,1-2H3/p+1
• InChIKey: MFMJFFMZYHRUJH-UHFFFAOYSA-O
• XLogP: 6.09
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium?

The IUPAC name of 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium (CID 70265938) is 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium.

What is the SMILES notation for 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium?

The canonical SMILES for 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium is C[N+](C)(CCCN1CC2=C(C1=O)C(c1ccc(N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1)CCC1CCCCC1.

What is the InChIKey of 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium?

The InChIKey is MFMJFFMZYHRUJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40F3N5O2/c1-40(2,19-16-22-8-4-3-5-9-22)18-7-17-38-21-27-28(30(38)41)29(23-12-14-25(36)15-13-23)37-31(42)39(27)26-11-6-10-24(20-26)32(33,34)35/h6,10-15,20,22,29H,3-5,7-9,16-19,21,36H2,1-2H3/p+1.

What are the key properties of 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium?

3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium has a molecular weight of 584.71 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-aminophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-(2-cyclohexylethyl)-dimethylazanium is sourced from PubChem (CID 70265938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).