methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate

C20H24N4O5 — CID 1305978

IUPACmethyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)cc1
InChIInChI=1S/C20H24N4O5/c1-12(2)10-11-24-15-16(22(3)20(27)23(4)17(15)25)21-19(24)29-14-8-6-13(7-9-14)18(26)28-5/h6-9,12H,10-11H2,1-5H3
InChIKeyPRGBMCGFMMBVKT-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.06
Rot. Bonds6

About methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate

methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate (PubChem CID 1305978) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate
PubChem CID1305978
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Namemethyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)cc1
InChIInChI=1S/C20H24N4O5/c1-12(2)10-11-24-15-16(22(3)20(27)23(4)17(15)25)21-19(24)29-14-8-6-13(7-9-14)18(26)28-5/h6-9,12H,10-11H2,1-5H3
InChIKeyPRGBMCGFMMBVKT-UHFFFAOYSA-N
XLogP2.06
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate?
The IUPAC name of methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate (CID 1305978) is methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate?
The canonical SMILES for methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate is COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)cc1.
What is the InChIKey of methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate?
The InChIKey is PRGBMCGFMMBVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-12(2)10-11-24-15-16(22(3)20(27)23(4)17(15)25)21-19(24)29-14-8-6-13(7-9-14)18(26)28-5/h6-9,12H,10-11H2,1-5H3.
What are the key properties of methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate?
methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate has a molecular weight of 400.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]oxybenzoate is sourced from PubChem (CID 1305978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).