1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione

C22H22N4O3 — CID 46062312

IUPAC1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2CCOc2ccccc2)n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C22H22N4O3/c1-3-25-21(27)19-20(26(22(25)28)17-9-7-8-16(2)14-17)23-15-24(19)12-13-29-18-10-5-4-6-11-18/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyOJZOZHQVSCUCBV-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.76
Rot. Bonds6

About 1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione

1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 46062312) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID46062312
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2CCOc2ccccc2)n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C22H22N4O3/c1-3-25-21(27)19-20(26(22(25)28)17-9-7-8-16(2)14-17)23-15-24(19)12-13-29-18-10-5-4-6-11-18/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyOJZOZHQVSCUCBV-UHFFFAOYSA-N
XLogP2.76
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione (CID 46062312) is 1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione is CCn1c(=O)c2c(ncn2CCOc2ccccc2)n(-c2cccc(C)c2)c1=O.
What is the InChIKey of 1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is OJZOZHQVSCUCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-25-21(27)19-20(26(22(25)28)17-9-7-8-16(2)14-17)23-15-24(19)12-13-29-18-10-5-4-6-11-18/h4-11,14-15H,3,12-13H2,1-2H3.
What are the key properties of 1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione?
1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 390.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 46062312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).