methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

C23H27N5O4 — CID 16623964

About methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16623964) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
• PubChem CID: 16623964
• Molecular Formula: C23H27N5O4
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.21
• IUPAC Name: methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
• SMILES: CCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)OC)c(=O)n(C)c4nc23)cc1
• InChI: InChI=1S/C23H27N5O4/c1-6-7-8-16-9-11-17(12-10-16)27-14(2)15(3)28-19-20(24-22(27)28)25(4)23(31)26(21(19)30)13-18(29)32-5/h9-12H,6-8,13H2,1-5H3
• InChIKey: DVVCFBHRLYJWPY-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 92.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The IUPAC name of methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 16623964) is methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

What is the SMILES notation for methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The canonical SMILES for methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is CCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)OC)c(=O)n(C)c4nc23)cc1.

What is the InChIKey of methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The InChIKey is DVVCFBHRLYJWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-6-7-8-16-9-11-17(12-10-16)27-14(2)15(3)28-19-20(24-22(27)28)25(4)23(31)26(21(19)30)13-18(29)32-5/h9-12H,6-8,13H2,1-5H3.

What are the key properties of methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 437.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16623964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).