2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C19H20F3N5O4 — CID 5139302

IUPAC2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NCC(F)(F)F)c(=O)n2Cc1ccccc1
InChIInChI=1S/C19H20F3N5O4/c1-31-8-7-25-12-24-16-15(25)17(29)27(10-14(28)23-11-19(20,21)22)18(30)26(16)9-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,23,28)
InChIKeyQPASEIZAHYNGBX-UHFFFAOYSA-N
MW439.39 g/mol
LogP0.73
Rot. Bonds8

About 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 5139302) has the molecular formula C19H20F3N5O4 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID5139302
Molecular FormulaC19H20F3N5O4
Molecular Weight439.39 g/mol
Exact Mass439.15
IUPAC Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NCC(F)(F)F)c(=O)n2Cc1ccccc1
InChIInChI=1S/C19H20F3N5O4/c1-31-8-7-25-12-24-16-15(25)17(29)27(10-14(28)23-11-19(20,21)22)18(30)26(16)9-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,23,28)
InChIKeyQPASEIZAHYNGBX-UHFFFAOYSA-N
XLogP0.73
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 5139302) is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is COCCn1cnc2c1c(=O)n(CC(=O)NCC(F)(F)F)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is QPASEIZAHYNGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O4/c1-31-8-7-25-12-24-16-15(25)17(29)27(10-14(28)23-11-19(20,21)22)18(30)26(16)9-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,23,28).
What are the key properties of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 439.39 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 5139302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).