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

C19H20ClN5O4 — CID 156593150

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

ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 156593150) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
• PubChem CID: 156593150
• Molecular Formula: C19H20ClN5O4
• Molecular Weight: 417.85 g/mol
• Exact Mass: 417.12
• IUPAC Name: ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)C2C(N=C3N(c4cccc(Cl)c4)C(C)=CN32)N(C)C1=O
• InChI: InChI=1S/C19H20ClN5O4/c1-4-29-14(26)10-24-17(27)15-16(22(3)19(24)28)21-18-23(15)9-11(2)25(18)13-7-5-6-12(20)8-13/h5-9,15-16H,4,10H2,1-3H3
• InChIKey: QLGKFXLMEAZESG-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 85.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.85
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate (CID 156593150) is ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate.

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

The canonical SMILES for ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate is CCOC(=O)CN1C(=O)C2C(N=C3N(c4cccc(Cl)c4)C(C)=CN32)N(C)C1=O.

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

The InChIKey is QLGKFXLMEAZESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c1-4-29-14(26)10-24-17(27)15-16(22(3)19(24)28)21-18-23(15)9-11(2)25(18)13-7-5-6-12(20)8-13/h5-9,15-16H,4,10H2,1-3H3.

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

ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 417.85 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 156593150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).