methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate

C16H14N4O4 — CID 95917303

IUPACmethyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate
SMILESCOC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2nccnc21
InChIInChI=1S/C16H14N4O4/c1-24-12(21)10-19-14-13(17-7-8-18-14)15(22)20(16(19)23)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3
InChIKeyZXQAXJGJGRPIKU-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.17
Rot. Bonds4

About methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate

methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate (PubChem CID 95917303) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate
PubChem CID95917303
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Namemethyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate
SMILESCOC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2nccnc21
InChIInChI=1S/C16H14N4O4/c1-24-12(21)10-19-14-13(17-7-8-18-14)15(22)20(16(19)23)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3
InChIKeyZXQAXJGJGRPIKU-UHFFFAOYSA-N
XLogP0.17
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dibenzylpteridine-2,4-dione
CID 13328593
methyl 2-(3-benzyl-2,4-dioxoquinazolin-1-yl)acetate
CID 154831058
2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53062713
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
N-[(4-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062872
2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 53062936
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 53062744
ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate
CID 27371875
N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062899
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53062858
2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53062953

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate?
The IUPAC name of methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate (CID 95917303) is methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate?
The canonical SMILES for methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate is COC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2nccnc21.
What is the InChIKey of methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate?
The InChIKey is ZXQAXJGJGRPIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-24-12(21)10-19-14-13(17-7-8-18-14)15(22)20(16(19)23)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3.
What are the key properties of methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate?
methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate has a molecular weight of 326.31 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate is sourced from PubChem (CID 95917303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).