1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C20H23F3N4O3 — CID 5100688

About 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 5100688) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 5100688
• Molecular Formula: C20H23F3N4O3
• Molecular Weight: 424.42 g/mol
• Exact Mass: 424.17
• IUPAC Name: 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: CN1C(=O)NC(c2cc(F)c(F)cc2F)C2=C1CN(CCCN1CCOCC1)C2=O
• InChI: InChI=1S/C20H23F3N4O3/c1-25-16-11-27(4-2-3-26-5-7-30-8-6-26)19(28)17(16)18(24-20(25)29)12-9-14(22)15(23)10-13(12)21/h9-10,18H,2-8,11H2,1H3,(H,24,29)
• InChIKey: LZSDFMXJXAMAPZ-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.42
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 5100688) is 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2cc(F)c(F)cc2F)C2=C1CN(CCCN1CCOCC1)C2=O.

What is the InChIKey of 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is LZSDFMXJXAMAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-25-16-11-27(4-2-3-26-5-7-30-8-6-26)19(28)17(16)18(24-20(25)29)12-9-14(22)15(23)10-13(12)21/h9-10,18H,2-8,11H2,1H3,(H,24,29).

What are the key properties of 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 424.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 5100688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).