[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C22H26N4O5 — CID 16525697

IUPAC[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N4O5/c1-13(18(28)14-7-9-15(10-8-14)22(2,3)4)31-16(27)11-26-12-23-19-17(26)20(29)25(6)21(30)24(19)5/h7-10,12-13H,11H2,1-6H3
InChIKeyZZEHZTMNSSICGH-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.55
Rot. Bonds5

About [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 16525697) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID16525697
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N4O5/c1-13(18(28)14-7-9-15(10-8-14)22(2,3)4)31-16(27)11-26-12-23-19-17(26)20(29)25(6)21(30)24(19)5/h7-10,12-13H,11H2,1-6H3
InChIKeyZZEHZTMNSSICGH-UHFFFAOYSA-N
XLogP1.55
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 16525697) is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is ZZEHZTMNSSICGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-13(18(28)14-7-9-15(10-8-14)22(2,3)4)31-16(27)11-26-12-23-19-17(26)20(29)25(6)21(30)24(19)5/h7-10,12-13H,11H2,1-6H3.
What are the key properties of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 426.47 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 16525697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).