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

C25H29F3N4O3 — CID 46075319

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

2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-prop-2-enylpentanamide (PubChem CID 46075319) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-prop-2-enylpentanamide.

Molecular Properties

• Compound Name: 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-prop-2-enylpentanamide
• PubChem CID: 46075319
• Molecular Formula: C25H29F3N4O3
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.22
• IUPAC Name: 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-prop-2-enylpentanamide
• SMILES: C=CCNC(=O)C(CC(C)C)N1CC2=C(C1=O)C(c1ccccc1C(F)(F)F)NC(=O)N2CC=C
• InChI: InChI=1S/C25H29F3N4O3/c1-5-11-29-22(33)18(13-15(3)4)32-14-19-20(23(32)34)21(30-24(35)31(19)12-6-2)16-9-7-8-10-17(16)25(26,27)28/h5-10,15,18,21H,1-2,11-14H2,3-4H3,(H,29,33)(H,30,35)
• InChIKey: XPBPMVUYPAHUKO-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-prop-2-enylpentanamide (CID 46075319) is 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-prop-2-enylpentanamide.

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

The canonical SMILES for 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-prop-2-enylpentanamide is C=CCNC(=O)C(CC(C)C)N1CC2=C(C1=O)C(c1ccccc1C(F)(F)F)NC(=O)N2CC=C.

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

The InChIKey is XPBPMVUYPAHUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-5-11-29-22(33)18(13-15(3)4)32-14-19-20(23(32)34)21(30-24(35)31(19)12-6-2)16-9-7-8-10-17(16)25(26,27)28/h5-10,15,18,21H,1-2,11-14H2,3-4H3,(H,29,33)(H,30,35).

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

2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-prop-2-enylpentanamide has a molecular weight of 490.53 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-prop-2-enylpentanamide is sourced from PubChem (CID 46075319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).