2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate

C25H21N5O5 — CID 35486402

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)n(C)c1=O
InChIInChI=1S/C25H21N5O5/c1-28-21-20(23(31)29(2)25(28)33)30(15-27-21)12-13-34-24(32)18-11-7-6-10-17(18)22-26-14-19(35-22)16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3
InChIKeyCUFJCEMLPWRKEW-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.61
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate (PubChem CID 35486402) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
PubChem CID35486402
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)n(C)c1=O
InChIInChI=1S/C25H21N5O5/c1-28-21-20(23(31)29(2)25(28)33)30(15-27-21)12-13-34-24(32)18-11-7-6-10-17(18)22-26-14-19(35-22)16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3
InChIKeyCUFJCEMLPWRKEW-UHFFFAOYSA-N
XLogP2.61
TPSA114.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate
CID 55385540
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2-hydroxyethylamino)benzoate
CID 55356120
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
CID 55356166
2,2,2-trifluoroethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 60616964
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 9126519
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 32961402
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 9126631
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 9126503
cyanomethyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate
CID 8510359
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate (CID 35486402) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate is Cn1c(=O)c2c(ncn2CCOC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate?
The InChIKey is CUFJCEMLPWRKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-28-21-20(23(31)29(2)25(28)33)30(15-27-21)12-13-34-24(32)18-11-7-6-10-17(18)22-26-14-19(35-22)16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate has a molecular weight of 471.47 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate is sourced from PubChem (CID 35486402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).