1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione

C20H17FN4O2 — CID 46061023

IUPAC1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2/c1-2-23-13-22-18-17(23)19(26)24(12-14-6-4-3-5-7-14)20(27)25(18)16-10-8-15(21)9-11-16/h3-11,13H,2,12H2,1H3
InChIKeyCCWXQGHPLDBJBX-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.56
Rot. Bonds4

About 1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione

1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione (PubChem CID 46061023) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
PubChem CID46061023
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2/c1-2-23-13-22-18-17(23)19(26)24(12-14-6-4-3-5-7-14)20(27)25(18)16-10-8-15(21)9-11-16/h3-11,13H,2,12H2,1H3
InChIKeyCCWXQGHPLDBJBX-UHFFFAOYSA-N
XLogP2.56
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061793
1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42862781
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
CID 92990690
3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
1-benzyl-3-(4-chlorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061492
3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062036
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione
CID 46062241
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061356
3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 3442382

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione?
The IUPAC name of 1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione (CID 46061023) is 1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione.
What is the SMILES notation for 1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione?
The canonical SMILES for 1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione is CCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione?
The InChIKey is CCWXQGHPLDBJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-2-23-13-22-18-17(23)19(26)24(12-14-6-4-3-5-7-14)20(27)25(18)16-10-8-15(21)9-11-16/h3-11,13H,2,12H2,1H3.
What are the key properties of 1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione?
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione has a molecular weight of 364.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione is sourced from PubChem (CID 46061023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).