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

C19H21N5O4 — CID 660233

IUPACethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n2CCN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H21N5O4/c1-3-28-14(25)12-24-17(26)15-16(21(2)19(24)27)20-18-22(9-10-23(15)18)11-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKeyHAWHEELOZXKJPB-UHFFFAOYSA-N
MW383.41 g/mol
LogP0.48
Rot. Bonds5

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

ethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate (PubChem CID 660233) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is ethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate
PubChem CID660233
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Nameethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n2CCN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H21N5O4/c1-3-28-14(25)12-24-17(26)15-16(21(2)19(24)27)20-18-22(9-10-23(15)18)11-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKeyHAWHEELOZXKJPB-UHFFFAOYSA-N
XLogP0.48
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate?
The IUPAC name of ethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate (CID 660233) is ethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate is CCOC(=O)Cn1c(=O)c2c(nc3n2CCN3Cc2ccccc2)n(C)c1=O.
What is the InChIKey of ethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate?
The InChIKey is HAWHEELOZXKJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-3-28-14(25)12-24-17(26)15-16(21(2)19(24)27)20-18-22(9-10-23(15)18)11-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3.
What are the key properties of ethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate?
ethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate has a molecular weight of 383.41 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-benzyl-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl)acetate is sourced from PubChem (CID 660233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).