2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

C25H23Cl3N4O3 — CID 98184426

About 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 98184426) has the molecular formula C25H23Cl3N4O3 and a molecular weight of 533.84 g/mol. Its IUPAC name is 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
• PubChem CID: 98184426
• Molecular Formula: C25H23Cl3N4O3
• Molecular Weight: 533.84 g/mol
• Exact Mass: 532.08
• IUPAC Name: 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
• SMILES: C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)NCCc1ccc(Cl)cc1Cl)C2=O
• InChI: InChI=1S/C25H23Cl3N4O3/c1-2-10-32-20-13-31(14-21(33)29-9-8-15-6-7-18(27)12-19(15)28)24(34)22(20)23(30-25(32)35)16-4-3-5-17(26)11-16/h2-7,11-12,23H,1,8-10,13-14H2,(H,29,33)(H,30,35)/t23-/m1/s1
• InChIKey: BORZQIAYYWWFAN-HSZRJFAPSA-N
• XLogP: 4.35
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.84
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?

The IUPAC name of 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (CID 98184426) is 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

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

The canonical SMILES for 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)NCCc1ccc(Cl)cc1Cl)C2=O.

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

The InChIKey is BORZQIAYYWWFAN-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23Cl3N4O3/c1-2-10-32-20-13-31(14-21(33)29-9-8-15-6-7-18(27)12-19(15)28)24(34)22(20)23(30-25(32)35)16-4-3-5-17(26)11-16/h2-7,11-12,23H,1,8-10,13-14H2,(H,29,33)(H,30,35)/t23-/m1/s1.

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

2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 533.84 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 98184426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).