methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

C19H26N6O5 — CID 16626566

IUPACmethyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C19H26N6O5/c1-12-13(2)25-15-16(21(3)19(28)24(17(15)27)11-14(26)29-4)20-18(25)23(12)6-5-22-7-9-30-10-8-22/h5-11H2,1-4H3
InChIKeyHILOEJZLYPYYDJ-UHFFFAOYSA-N
MW418.45 g/mol
LogP-0.73
Rot. Bonds5

About methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16626566) has the molecular formula C19H26N6O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
PubChem CID16626566
Molecular FormulaC19H26N6O5
Molecular Weight418.45 g/mol
Exact Mass418.20
IUPAC Namemethyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C19H26N6O5/c1-12-13(2)25-15-16(21(3)19(28)24(17(15)27)11-14(26)29-4)20-18(25)23(12)6-5-22-7-9-30-10-8-22/h5-11H2,1-4H3
InChIKeyHILOEJZLYPYYDJ-UHFFFAOYSA-N
XLogP-0.73
TPSA105.00 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 16626566) is methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is COC(=O)Cn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is HILOEJZLYPYYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O5/c1-12-13(2)25-15-16(21(3)19(28)24(17(15)27)11-14(26)29-4)20-18(25)23(12)6-5-22-7-9-30-10-8-22/h5-11H2,1-4H3.
What are the key properties of methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 418.45 g/mol, XLogP of -0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16626566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).