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

C21H24Cl2N4O3 — CID 46075747

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

2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)acetamide (PubChem CID 46075747) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)acetamide
• PubChem CID: 46075747
• Molecular Formula: C21H24Cl2N4O3
• Molecular Weight: 451.35 g/mol
• Exact Mass: 450.12
• IUPAC Name: 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)acetamide
• SMILES: C=C(C)CN(C)C(=O)CN1CC2=C(C1=O)C(c1ccc(Cl)cc1Cl)NC(=O)N2CC
• InChI: InChI=1S/C21H24Cl2N4O3/c1-5-27-16-10-26(11-17(28)25(4)9-12(2)3)20(29)18(16)19(24-21(27)30)14-7-6-13(22)8-15(14)23/h6-8,19H,2,5,9-11H2,1,3-4H3,(H,24,30)
• InChIKey: TYLQYSAAIDOAFR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.35
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
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-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)acetamide?

The IUPAC name of 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)acetamide (CID 46075747) is 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)acetamide.

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

The canonical SMILES for 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)acetamide is C=C(C)CN(C)C(=O)CN1CC2=C(C1=O)C(c1ccc(Cl)cc1Cl)NC(=O)N2CC.

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

The InChIKey is TYLQYSAAIDOAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3/c1-5-27-16-10-26(11-17(28)25(4)9-12(2)3)20(29)18(16)19(24-21(27)30)14-7-6-13(22)8-15(14)23/h6-8,19H,2,5,9-11H2,1,3-4H3,(H,24,30).

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

2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 451.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 46075747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).