ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate

C22H27N5O4 — CID 73327316

About ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate

ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate (PubChem CID 73327316) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
• PubChem CID: 73327316
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
• SMILES: CCOC(=O)CCN1C(=O)C2C(N=C3N(CCc4ccccc4)C(C)=CN32)N(C)C1=O
• InChI: InChI=1S/C22H27N5O4/c1-4-31-17(28)11-13-26-20(29)18-19(24(3)22(26)30)23-21-25(15(2)14-27(18)21)12-10-16-8-6-5-7-9-16/h5-9,14,18-19H,4,10-13H2,1-3H3
• InChIKey: KDHIQQMGULFUSS-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 85.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

The IUPAC name of ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate (CID 73327316) is ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

The canonical SMILES for ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate is CCOC(=O)CCN1C(=O)C2C(N=C3N(CCc4ccccc4)C(C)=CN32)N(C)C1=O.

What is the InChIKey of ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

The InChIKey is KDHIQQMGULFUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-4-31-17(28)11-13-26-20(29)18-19(24(3)22(26)30)23-21-25(15(2)14-27(18)21)12-10-16-8-6-5-7-9-16/h5-9,14,18-19H,4,10-13H2,1-3H3.

What are the key properties of ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate has a molecular weight of 425.49 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate is sourced from PubChem (CID 73327316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).