2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C23H27Cl2N5O4 — CID 93004973

About 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 93004973) has the molecular formula C23H27Cl2N5O4 and a molecular weight of 508.41 g/mol. Its IUPAC name is 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• PubChem CID: 93004973
• Molecular Formula: C23H27Cl2N5O4
• Molecular Weight: 508.41 g/mol
• Exact Mass: 507.14
• IUPAC Name: 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• SMILES: CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C2=C1CN(CC(=O)NCCCN1CCCC1=O)C2=O
• InChI: InChI=1S/C23H27Cl2N5O4/c1-2-30-17-12-29(13-18(31)26-8-4-10-28-9-3-5-19(28)32)22(33)20(17)21(27-23(30)34)15-7-6-14(24)11-16(15)25/h6-7,11,21H,2-5,8-10,12-13H2,1H3,(H,26,31)(H,27,34)/t21-/m1/s1
• InChIKey: WMJUTMBAOHWXPY-OAQYLSRUSA-N
• XLogP: 2.30
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The IUPAC name of 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 93004973) is 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The canonical SMILES for 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C2=C1CN(CC(=O)NCCCN1CCCC1=O)C2=O.

What is the InChIKey of 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The InChIKey is WMJUTMBAOHWXPY-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27Cl2N5O4/c1-2-30-17-12-29(13-18(31)26-8-4-10-28-9-3-5-19(28)32)22(33)20(17)21(27-23(30)34)15-7-6-14(24)11-16(15)25/h6-7,11,21H,2-5,8-10,12-13H2,1H3,(H,26,31)(H,27,34)/t21-/m1/s1.

What are the key properties of 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 508.41 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 93004973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).