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

C18H20N4O4 — CID 23455172

IUPAC[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2COC(=O)c1ccccc1
InChIInChI=1S/C18H20N4O4/c1-12(2)9-22-15-14(16(23)20(3)18(22)25)21(10-19-15)11-26-17(24)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3
InChIKeyRBMNLUMRBNVKDF-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.37
Rot. Bonds5

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

[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate (PubChem CID 23455172) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is [1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate.

Molecular Properties

Compound Name[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate
PubChem CID23455172
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2COC(=O)c1ccccc1
InChIInChI=1S/C18H20N4O4/c1-12(2)9-22-15-14(16(23)20(3)18(22)25)21(10-19-15)11-26-17(24)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3
InChIKeyRBMNLUMRBNVKDF-UHFFFAOYSA-N
XLogP1.37
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
7-(2-aminobutyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82465531
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate
CID 23455310
(4,5-dimethylimidazol-1-yl)methyl benzoate
CID 75515249
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 69053348
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
4-ethoxy-3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]benzamide
CID 69053752
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 23455185
1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 110891810
3-[[2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]ethylamino]methyl]-4-propoxybenzamide
CID 69060763

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate?
The IUPAC name of [1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate (CID 23455172) is [1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate.
What is the SMILES notation for [1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate?
The canonical SMILES for [1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate is CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2COC(=O)c1ccccc1.
What is the InChIKey of [1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate?
The InChIKey is RBMNLUMRBNVKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-12(2)9-22-15-14(16(23)20(3)18(22)25)21(10-19-15)11-26-17(24)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3.
What are the key properties of [1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate?
[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate has a molecular weight of 356.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate is sourced from PubChem (CID 23455172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).