1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione

C22H19FN4O3 — CID 42862896

IUPAC1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2CC(=O)c2ccc(C)cc2)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C22H19FN4O3/c1-3-26-21(29)19-20(27(22(26)30)17-6-4-5-16(23)11-17)24-13-25(19)12-18(28)15-9-7-14(2)8-10-15/h4-11,13H,3,12H2,1-2H3
InChIKeySYDHEMHWPNRYAF-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.70
Rot. Bonds5

About 1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione

1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione (PubChem CID 42862896) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
PubChem CID42862896
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2CC(=O)c2ccc(C)cc2)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C22H19FN4O3/c1-3-26-21(29)19-20(27(22(26)30)17-6-4-5-16(23)11-17)24-13-25(19)12-18(28)15-9-7-14(2)8-10-15/h4-11,13H,3,12H2,1-2H3
InChIKeySYDHEMHWPNRYAF-UHFFFAOYSA-N
XLogP2.70
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione with MolForge

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Related Compounds

7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42863287
3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione
CID 42862891
1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione
CID 46047023
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031
1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862902
ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46047030
ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate
CID 46047195
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 42863251
1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione
CID 46158911
7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862842
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061356
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione (CID 42862896) is 1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione is CCn1c(=O)c2c(ncn2CC(=O)c2ccc(C)cc2)n(-c2cccc(F)c2)c1=O.
What is the InChIKey of 1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione?
The InChIKey is SYDHEMHWPNRYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-3-26-21(29)19-20(27(22(26)30)17-6-4-5-16(23)11-17)24-13-25(19)12-18(28)15-9-7-14(2)8-10-15/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione?
1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione has a molecular weight of 406.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 42862896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).