ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate

C23H21FN4O4 — CID 46061359

IUPACethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1cccc(F)c1
InChIInChI=1S/C23H21FN4O4/c1-3-32-22(30)15(2)27-14-25-20-19(27)21(29)26(13-16-8-5-4-6-9-16)23(31)28(20)18-11-7-10-17(24)12-18/h4-12,14-15H,3,13H2,1-2H3
InChIKeyLLURLYGVYRPMMV-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.66
Rot. Bonds6

About ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate

ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate (PubChem CID 46061359) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
PubChem CID46061359
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Nameethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1cccc(F)c1
InChIInChI=1S/C23H21FN4O4/c1-3-32-22(30)15(2)27-14-25-20-19(27)21(29)26(13-16-8-5-4-6-9-16)23(31)28(20)18-11-7-10-17(24)12-18/h4-12,14-15H,3,13H2,1-2H3
InChIKeyLLURLYGVYRPMMV-UHFFFAOYSA-N
XLogP2.66
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate with MolForge

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Related Compounds

1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
CID 2822876
L-97-1
CID 11627742
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
3-benzyl-7-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3870176
1,3-Dimethyl-8-morpholin-4-ylmethyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 647188
8-(2-Ethoxyethoxy)-1,3-dimethyl-7-(2-PH-ethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 655383
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663312
8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3699796
8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3740004
1-(3-Fluoro-benzyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
CID 708907
1-benzyl-3-phenyl-7H-purine-2,6-dione
CID 2823055
1-benzyl-3-(2-methylphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2823068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate?
The IUPAC name of ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate (CID 46061359) is ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate?
The canonical SMILES for ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate is CCOC(=O)C(C)n1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1cccc(F)c1.
What is the InChIKey of ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate?
The InChIKey is LLURLYGVYRPMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-3-32-22(30)15(2)27-14-25-20-19(27)21(29)26(13-16-8-5-4-6-9-16)23(31)28(20)18-11-7-10-17(24)12-18/h4-12,14-15H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate?
ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate has a molecular weight of 436.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate is sourced from PubChem (CID 46061359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).