2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide

C19H22N6O3 — CID 78305325

About 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide

2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide (PubChem CID 78305325) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
• PubChem CID: 78305325
• Molecular Formula: C19H22N6O3
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.18
• IUPAC Name: 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
• SMILES: CC1=CN2C(=NC3C2C(=O)N(CC(N)=O)C(=O)N3C)N1c1cc(C)cc(C)c1
• InChI: InChI=1S/C19H22N6O3/c1-10-5-11(2)7-13(6-10)25-12(3)8-23-15-16(21-18(23)25)22(4)19(28)24(17(15)27)9-14(20)26/h5-8,15-16H,9H2,1-4H3,(H2,20,26)
• InChIKey: KMBAPXVAPQKYCL-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 102.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide?

The IUPAC name of 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide (CID 78305325) is 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide.

What is the SMILES notation for 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide?

The canonical SMILES for 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide is CC1=CN2C(=NC3C2C(=O)N(CC(N)=O)C(=O)N3C)N1c1cc(C)cc(C)c1.

What is the InChIKey of 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide?

The InChIKey is KMBAPXVAPQKYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-10-5-11(2)7-13(6-10)25-12(3)8-23-15-16(21-18(23)25)22(4)19(28)24(17(15)27)9-14(20)26/h5-8,15-16H,9H2,1-4H3,(H2,20,26).

What are the key properties of 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide?

2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide is sourced from PubChem (CID 78305325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).