(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate

C23H25N5O5 — CID 55449200

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1coc(-c3ccccc3)n1)n2CC
InChIInChI=1S/C23H25N5O5/c1-3-5-11-28-20-19(21(30)26-23(28)31)27(4-2)17(25-20)14-32-18(29)12-16-13-33-22(24-16)15-9-7-6-8-10-15/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,26,30,31)
InChIKeyLYAGWHSFXHAAFM-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.65
Rot. Bonds9

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate (PubChem CID 55449200) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
PubChem CID55449200
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1coc(-c3ccccc3)n1)n2CC
InChIInChI=1S/C23H25N5O5/c1-3-5-11-28-20-19(21(30)26-23(28)31)27(4-2)17(25-20)14-32-18(29)12-16-13-33-22(24-16)15-9-7-6-8-10-15/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,26,30,31)
InChIKeyLYAGWHSFXHAAFM-UHFFFAOYSA-N
XLogP2.65
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate with MolForge

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 55388669
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51261970
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 46606135
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471308
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate
CID 97098666
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate (CID 55449200) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1coc(-c3ccccc3)n1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The InChIKey is LYAGWHSFXHAAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-3-5-11-28-20-19(21(30)26-23(28)31)27(4-2)17(25-20)14-32-18(29)12-16-13-33-22(24-16)15-9-7-6-8-10-15/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,26,30,31).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate has a molecular weight of 451.48 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate is sourced from PubChem (CID 55449200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).