ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate

C26H28N6O4 — CID 73402460

About ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate

ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 73402460) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
• PubChem CID: 73402460
• Molecular Formula: C26H28N6O4
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.22
• IUPAC Name: ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)C2C(N=C3N(c4ccc(N(C)C)cc4)C(c4ccccc4)=CN32)N(C)C1=O
• InChI: InChI=1S/C26H28N6O4/c1-5-36-21(33)16-31-24(34)22-23(29(4)26(31)35)27-25-30(22)15-20(17-9-7-6-8-10-17)32(25)19-13-11-18(12-14-19)28(2)3/h6-15,22-23H,5,16H2,1-4H3
• InChIKey: IUYWEGGQDMGELP-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 89.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate?

The IUPAC name of ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate (CID 73402460) is ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate.

What is the SMILES notation for ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate?

The canonical SMILES for ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate is CCOC(=O)CN1C(=O)C2C(N=C3N(c4ccc(N(C)C)cc4)C(c4ccccc4)=CN32)N(C)C1=O.

What is the InChIKey of ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate?

The InChIKey is IUYWEGGQDMGELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-5-36-21(33)16-31-24(34)22-23(29(4)26(31)35)27-25-30(22)15-20(17-9-7-6-8-10-17)32(25)19-13-11-18(12-14-19)28(2)3/h6-15,22-23H,5,16H2,1-4H3.

What are the key properties of ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate?

ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 488.55 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 73402460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).