methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate

C20H16N4O4 — CID 2822851

IUPACmethyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1
InChIInChI=1S/C20H16N4O4/c1-28-19(26)14-8-5-9-15(10-14)24-17-16(21-12-22-17)18(25)23(20(24)27)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyAKNVUBOYOIBCCN-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.71
Rot. Bonds4

About methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate

methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate (PubChem CID 2822851) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate
PubChem CID2822851
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Namemethyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1
InChIInChI=1S/C20H16N4O4/c1-28-19(26)14-8-5-9-15(10-14)24-17-16(21-12-22-17)18(25)23(20(24)27)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyAKNVUBOYOIBCCN-UHFFFAOYSA-N
XLogP1.71
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate with MolForge

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Related Compounds

Ilp-IV-15
CID 16746610
ethyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1116265
Methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 2999331
methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
CID 122519694
1-Benzyl-3-(4-methoxyphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 631549
Ilp-IV-38
CID 16746594
Ilp-II-109
CID 24793387
2-[2-(1,3-Dimethyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 654904
methyl 4-({[(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetyl}amino)benzoate
CID 1266772
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate
CID 2823211
4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
CID 2823225
1H-Benzoimidazole-4-carboxylic acid 1-butyl-piperidin-4-ylmethyl ester
CID 15544722

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate?
The IUPAC name of methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate (CID 2822851) is methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate.
What is the SMILES notation for methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate?
The canonical SMILES for methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate is COC(=O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1.
What is the InChIKey of methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate?
The InChIKey is AKNVUBOYOIBCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-28-19(26)14-8-5-9-15(10-14)24-17-16(21-12-22-17)18(25)23(20(24)27)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,21,22).
What are the key properties of methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate?
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate has a molecular weight of 376.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate is sourced from PubChem (CID 2822851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).