methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate

C16H16N4O4 — CID 10782487

IUPACmethyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1
InChIInChI=1S/C16H16N4O4/c1-18-9-17-13-12(18)14(21)20(16(23)19(13)2)8-10-4-6-11(7-5-10)15(22)24-3/h4-7,9H,8H2,1-3H3
InChIKeyDWSNDHBPYVVGPX-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.27
Rot. Bonds3

About methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate

methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate (PubChem CID 10782487) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
PubChem CID10782487
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Namemethyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1
InChIInChI=1S/C16H16N4O4/c1-18-9-17-13-12(18)14(21)20(16(23)19(13)2)8-10-4-6-11(7-5-10)15(22)24-3/h4-7,9H,8H2,1-3H3
InChIKeyDWSNDHBPYVVGPX-UHFFFAOYSA-N
XLogP0.27
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
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methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate (CID 10782487) is methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1.
What is the InChIKey of methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate?
The InChIKey is DWSNDHBPYVVGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-18-9-17-13-12(18)14(21)20(16(23)19(13)2)8-10-4-6-11(7-5-10)15(22)24-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate?
methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate has a molecular weight of 328.33 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate is sourced from PubChem (CID 10782487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).