methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate

C21H18N4O4 — CID 2823215

IUPACmethyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1
InChIInChI=1S/C21H18N4O4/c1-13-8-9-15(20(27)29-2)10-16(13)25-18-17(22-12-23-18)19(26)24(21(25)28)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyLRGVESULNQRGTE-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.02
Rot. Bonds4

About methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate

methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate (PubChem CID 2823215) 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)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate
PubChem CID2823215
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Namemethyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1
InChIInChI=1S/C21H18N4O4/c1-13-8-9-15(20(27)29-2)10-16(13)25-18-17(22-12-23-18)19(26)24(21(25)28)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyLRGVESULNQRGTE-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate?
The IUPAC name of methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate (CID 2823215) is methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methylbenzoate is COC(=O)c1ccc(C)c(-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)-4-methylbenzoate?
The InChIKey is LRGVESULNQRGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13-8-9-15(20(27)29-2)10-16(13)25-18-17(22-12-23-18)19(26)24(21(25)28)11-14-6-4-3-5-7-14/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)-4-methylbenzoate?
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-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)-4-methylbenzoate is sourced from PubChem (CID 2823215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).