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

C21H18N4O4 — CID 2823211

IUPACmethyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1C
InChIInChI=1S/C21H18N4O4/c1-13-15(20(27)29-2)9-6-10-16(13)25-18-17(22-12-23-18)19(26)24(21(25)28)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyBOIZTTUOMONQSS-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.02
Rot. Bonds4

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

methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate (PubChem CID 2823211) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate
PubChem CID2823211
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Namemethyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1C
InChIInChI=1S/C21H18N4O4/c1-13-15(20(27)29-2)9-6-10-16(13)25-18-17(22-12-23-18)19(26)24(21(25)28)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyBOIZTTUOMONQSS-UHFFFAOYSA-N
XLogP2.02
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate 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-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate
CID 2822851
Methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 2999331
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
4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
CID 2823225
[2-(3,5-Dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525645
benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
CID 16746560
2-[[[4-[(3-methylanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]acetic acid (phenylmethyl) ester
CID 16746602
ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 16746607
Ilp-IV-17
CID 16746619

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate?
The IUPAC name of methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate (CID 2823211) is methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate?
The canonical SMILES for methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate is COC(=O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1C.
What is the InChIKey of methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate?
The InChIKey is BOIZTTUOMONQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13-15(20(27)29-2)9-6-10-16(13)25-18-17(22-12-23-18)19(26)24(21(25)28)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate?
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate has a molecular weight of 390.40 g/mol, XLogP of 2.02, 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)-2-methylbenzoate is sourced from PubChem (CID 2823211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).