(4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C25H29F3N4O3 — CID 93135494

About (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93135494) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-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: (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 93135494
• Molecular Formula: C25H29F3N4O3
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.22
• IUPAC Name: (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-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)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)N1CCCC1)C(C)C)C2=O
• InChI: InChI=1S/C25H29F3N4O3/c1-4-11-31-18-14-32(21(15(2)3)23(34)30-12-7-8-13-30)22(33)19(18)20(29-24(31)35)16-9-5-6-10-17(16)25(26,27)28/h4-6,9-10,15,20-21H,1,7-8,11-14H2,2-3H3,(H,29,35)/t20-,21+/m0/s1
• InChIKey: KMCBCPOYTUEOAQ-LEWJYISDSA-N
• XLogP: 3.70
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
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 (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-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 (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93135494) is (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-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 (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-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 (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-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)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)N1CCCC1)C(C)C)C2=O.

What is the InChIKey of (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-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 KMCBCPOYTUEOAQ-LEWJYISDSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-4-11-31-18-14-32(21(15(2)3)23(34)30-12-7-8-13-30)22(33)19(18)20(29-24(31)35)16-9-5-6-10-17(16)25(26,27)28/h4-6,9-10,15,20-21H,1,7-8,11-14H2,2-3H3,(H,29,35)/t20-,21+/m0/s1.

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

(4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-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 490.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-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 93135494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).