ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate

C24H20FN5O5 — CID 27371875

IUPACethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nccnc21
InChIInChI=1S/C24H20FN5O5/c1-2-35-23(33)17-5-3-4-6-18(17)28-19(31)14-29-21-20(26-11-12-27-21)22(32)30(24(29)34)13-15-7-9-16(25)10-8-15/h3-12H,2,13-14H2,1H3,(H,28,31)
InChIKeyADWARDSWWZPFAX-UHFFFAOYSA-N
MW477.45 g/mol
LogP1.96
Rot. Bonds7

About ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate (PubChem CID 27371875) has the molecular formula C24H20FN5O5 and a molecular weight of 477.45 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate
PubChem CID27371875
Molecular FormulaC24H20FN5O5
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Nameethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nccnc21
InChIInChI=1S/C24H20FN5O5/c1-2-35-23(33)17-5-3-4-6-18(17)28-19(31)14-29-21-20(26-11-12-27-21)22(32)30(24(29)34)13-15-7-9-16(25)10-8-15/h3-12H,2,13-14H2,1H3,(H,28,31)
InChIKeyADWARDSWWZPFAX-UHFFFAOYSA-N
XLogP1.96
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 41233548
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(2-fluorophenyl)acetamide
CID 53062808
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(2-methylphenyl)acetamide
CID 53062897
N-(2-methoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062913
2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 53062944
methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate
CID 95917303
ethyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 27844298
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide
CID 53062752
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 53062744
2-(3-benzyl-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)-N-(2-ethoxyphenyl)acetamide
CID 27655945
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748491
2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53062713

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate (CID 27371875) is ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nccnc21.
What is the InChIKey of ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate?
The InChIKey is ADWARDSWWZPFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O5/c1-2-35-23(33)17-5-3-4-6-18(17)28-19(31)14-29-21-20(26-11-12-27-21)22(32)30(24(29)34)13-15-7-9-16(25)10-8-15/h3-12H,2,13-14H2,1H3,(H,28,31).
What are the key properties of ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate has a molecular weight of 477.45 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 27371875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).