benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate

C24H30N6O5 — CID 73283779

About benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate

benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 73283779) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
• PubChem CID: 73283779
• Molecular Formula: C24H30N6O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.23
• IUPAC Name: benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
• SMILES: CC1=CN2C(=NC3C2C(=O)N(CC(=O)OCc2ccccc2)C(=O)N3C)N1CCN1CCOCC1
• InChI: InChI=1S/C24H30N6O5/c1-17-14-29-20-21(25-23(29)28(17)9-8-27-10-12-34-13-11-27)26(2)24(33)30(22(20)32)15-19(31)35-16-18-6-4-3-5-7-18/h3-7,14,20-21H,8-13,15-16H2,1-2H3
• InChIKey: KPMPRGDFTIBNBN-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 98.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate?

The IUPAC name of benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate (CID 73283779) is benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate.

What is the SMILES notation for benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate?

The canonical SMILES for benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate is CC1=CN2C(=NC3C2C(=O)N(CC(=O)OCc2ccccc2)C(=O)N3C)N1CCN1CCOCC1.

What is the InChIKey of benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate?

The InChIKey is KPMPRGDFTIBNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O5/c1-17-14-29-20-21(25-23(29)28(17)9-8-27-10-12-34-13-11-27)26(2)24(33)30(22(20)32)15-19(31)35-16-18-6-4-3-5-7-18/h3-7,14,20-21H,8-13,15-16H2,1-2H3.

What are the key properties of benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate?

benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 482.54 g/mol, XLogP of 0.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 73283779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).