7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione

C20H16N4O3 — CID 59846960

IUPAC7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2C(=O)c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H16N4O3/c1-2-22-19(26)16-17(24(20(22)27)15-11-7-4-8-12-15)21-13-23(16)18(25)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyPOZPKWSWDDUKDO-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.06
Rot. Bonds3

About 7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione

7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione (PubChem CID 59846960) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione
PubChem CID59846960
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2C(=O)c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H16N4O3/c1-2-22-19(26)16-17(24(20(22)27)15-11-7-4-8-12-15)21-13-23(16)18(25)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyPOZPKWSWDDUKDO-UHFFFAOYSA-N
XLogP2.06
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione?
The IUPAC name of 7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione (CID 59846960) is 7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione.
What is the SMILES notation for 7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione?
The canonical SMILES for 7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione is CCn1c(=O)c2c(ncn2C(=O)c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione?
The InChIKey is POZPKWSWDDUKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-2-22-19(26)16-17(24(20(22)27)15-11-7-4-8-12-15)21-13-23(16)18(25)14-9-5-3-6-10-14/h3-13H,2H2,1H3.
What are the key properties of 7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione?
7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione has a molecular weight of 360.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzoyl-1-ethyl-3-phenylpurine-2,6-dione is sourced from PubChem (CID 59846960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).