3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione

C32H32ClN5O4 — CID 56672149

About 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione

3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 56672149) has the molecular formula C32H32ClN5O4 and a molecular weight of 586.09 g/mol. Its IUPAC name is 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 56672149
• Molecular Formula: C32H32ClN5O4
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.21
• IUPAC Name: 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: O=c1[nH]c2[nH]c(-c3ccc(OCCOc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
• InChI: InChI=1S/C32H32ClN5O4/c33-27-8-4-5-9-29(27)37-17-14-36(15-18-37)16-19-38-31(39)26-22-28(34-30(26)35-32(38)40)23-10-12-25(13-11-23)42-21-20-41-24-6-2-1-3-7-24/h1-13,22,34H,14-21H2,(H,35,40)
• InChIKey: JCKHRVATLPVSAJ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 95.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione (CID 56672149) is 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione is O=c1[nH]c2[nH]c(-c3ccc(OCCOc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1.

What is the InChIKey of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?

The InChIKey is JCKHRVATLPVSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O4/c33-27-8-4-5-9-29(27)37-17-14-36(15-18-37)16-19-38-31(39)26-22-28(34-30(26)35-32(38)40)23-10-12-25(13-11-23)42-21-20-41-24-6-2-1-3-7-24/h1-13,22,34H,14-21H2,(H,35,40).

What are the key properties of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?

3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 586.09 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 56672149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).