ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate

C23H21FN4O5 — CID 46061481

IUPACethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O5/c1-3-33-19(29)13-26-14-25-21-20(26)22(30)27(12-15-4-10-18(32-2)11-5-15)23(31)28(21)17-8-6-16(24)7-9-17/h4-11,14H,3,12-13H2,1-2H3
InChIKeyHFCYFTPTBGLGEF-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.11
Rot. Bonds7

About ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate

ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate (PubChem CID 46061481) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate
PubChem CID46061481
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Nameethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O5/c1-3-33-19(29)13-26-14-25-21-20(26)22(30)27(12-15-4-10-18(32-2)11-5-15)23(31)28(21)17-8-6-16(24)7-9-17/h4-11,14H,3,12-13H2,1-2H3
InChIKeyHFCYFTPTBGLGEF-UHFFFAOYSA-N
XLogP2.11
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate with MolForge

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Related Compounds

3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate
CID 46047195
methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate
CID 46062054
7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061478
3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 46047235
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46061825
ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate
CID 46047285
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047381
methyl 4-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46047182
7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46061176
3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione
CID 46062228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate (CID 46061481) is ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate is CCOC(=O)Cn1cnc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate?
The InChIKey is HFCYFTPTBGLGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-3-33-19(29)13-26-14-25-21-20(26)22(30)27(12-15-4-10-18(32-2)11-5-15)23(31)28(21)17-8-6-16(24)7-9-17/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate?
ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate has a molecular weight of 452.44 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 46061481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).