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

C21H25N5O6 — CID 73452009

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

methyl 3-[6-(2,5-dimethoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate (PubChem CID 73452009) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 3-[6-(2,5-dimethoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-(2,5-dimethoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
• PubChem CID: 73452009
• Molecular Formula: C21H25N5O6
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.18
• IUPAC Name: methyl 3-[6-(2,5-dimethoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
• SMILES: COC(=O)CCN1C(=O)C2C(N=C3N(c4cc(OC)ccc4OC)C(C)=CN32)N(C)C1=O
• InChI: InChI=1S/C21H25N5O6/c1-12-11-25-17-18(23(2)21(29)24(19(17)28)9-8-16(27)32-5)22-20(25)26(12)14-10-13(30-3)6-7-15(14)31-4/h6-7,10-11,17-18H,8-9H2,1-5H3
• InChIKey: WXRKEPFBKGJNSX-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 104.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-[6-(2,5-dimethoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate (CID 73452009) is methyl 3-[6-(2,5-dimethoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate.

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

The canonical SMILES for methyl 3-[6-(2,5-dimethoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate is COC(=O)CCN1C(=O)C2C(N=C3N(c4cc(OC)ccc4OC)C(C)=CN32)N(C)C1=O.

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

The InChIKey is WXRKEPFBKGJNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O6/c1-12-11-25-17-18(23(2)21(29)24(19(17)28)9-8-16(27)32-5)22-20(25)26(12)14-10-13(30-3)6-7-15(14)31-4/h6-7,10-11,17-18H,8-9H2,1-5H3.

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

methyl 3-[6-(2,5-dimethoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate has a molecular weight of 443.46 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-(2,5-dimethoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate is sourced from PubChem (CID 73452009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).