6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C25H26FN3O4 — CID 4604039

About 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 4604039) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 4604039
• Molecular Formula: C25H26FN3O4
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.19
• IUPAC Name: 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(CCc1ccc(OC)c(OC)c1)C2=O
• InChI: InChI=1S/C25H26FN3O4/c1-4-12-29-19-15-28(13-11-16-5-10-20(32-2)21(14-16)33-3)24(30)22(19)23(27-25(29)31)17-6-8-18(26)9-7-17/h4-10,14,23H,1,11-13,15H2,2-3H3,(H,27,31)
• InChIKey: ZHGDMRVMYNCPOD-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	3.43
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-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 4604039) is 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(CCc1ccc(OC)c(OC)c1)C2=O.

What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is ZHGDMRVMYNCPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-4-12-29-19-15-28(13-11-16-5-10-20(32-2)21(14-16)33-3)24(30)22(19)23(27-25(29)31)17-6-8-18(26)9-7-17/h4-10,14,23H,1,11-13,15H2,2-3H3,(H,27,31).

What are the key properties of 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 451.50 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 4604039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).