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

C25H30F3N5O3 — CID 42818975

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

6-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42818975) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 6-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-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-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 42818975
• Molecular Formula: C25H30F3N5O3
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.23
• IUPAC Name: 6-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-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(C)C(=O)N1CCN(CC)CC1)C2=O
• InChI: InChI=1S/C25H30F3N5O3/c1-4-10-32-19-15-33(16(3)22(34)31-13-11-30(5-2)12-14-31)23(35)20(19)21(29-24(32)36)17-8-6-7-9-18(17)25(26,27)28/h4,6-9,16,21H,1,5,10-15H2,2-3H3,(H,29,36)
• InChIKey: AIZCUDGXJHEKFK-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	2.61
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-(4-ethylpiperazin-1-yl)-1-oxopropan-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-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42818975) is 6-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-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-(4-ethylpiperazin-1-yl)-1-oxopropan-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-(4-ethylpiperazin-1-yl)-1-oxopropan-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(C)C(=O)N1CCN(CC)CC1)C2=O.

What is the InChIKey of 6-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-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 AIZCUDGXJHEKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-4-10-32-19-15-33(16(3)22(34)31-13-11-30(5-2)12-14-31)23(35)20(19)21(29-24(32)36)17-8-6-7-9-18(17)25(26,27)28/h4,6-9,16,21H,1,5,10-15H2,2-3H3,(H,29,36).

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

6-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-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 505.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-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 42818975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).