2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide

C24H23FN6O5 — CID 3303447

IUPAC2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1[N+](=O)[O-])c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H23FN6O5/c1-15(2)11-28-14-26-22-21(28)23(33)30(24(34)29(22)12-16-6-4-3-5-7-16)13-20(32)27-18-9-8-17(25)10-19(18)31(35)36/h3-10,14-15H,11-13H2,1-2H3,(H,27,32)
InChIKeyAYIBVRYUUCDKAH-UHFFFAOYSA-N
MW494.48 g/mol
LogP2.75
Rot. Bonds8

About 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide

2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide (PubChem CID 3303447) has the molecular formula C24H23FN6O5 and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide
PubChem CID3303447
Molecular FormulaC24H23FN6O5
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1[N+](=O)[O-])c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H23FN6O5/c1-15(2)11-28-14-26-22-21(28)23(33)30(24(34)29(22)12-16-6-4-3-5-7-16)13-20(32)27-18-9-8-17(25)10-19(18)31(35)36/h3-10,14-15H,11-13H2,1-2H3,(H,27,32)
InChIKeyAYIBVRYUUCDKAH-UHFFFAOYSA-N
XLogP2.75
TPSA134.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 3311804
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chlorophenyl)acetamide
CID 4680324
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 33109910
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3875371
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 112784056
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide
CID 9116330
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 5030995
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 4990626
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2-fluorophenyl)acetamide
CID 3933075
N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide
CID 24554610

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide (CID 3303447) is 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide is CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1[N+](=O)[O-])c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide?
The InChIKey is AYIBVRYUUCDKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O5/c1-15(2)11-28-14-26-22-21(28)23(33)30(24(34)29(22)12-16-6-4-3-5-7-16)13-20(32)27-18-9-8-17(25)10-19(18)31(35)36/h3-10,14-15H,11-13H2,1-2H3,(H,27,32).
What are the key properties of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide?
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide has a molecular weight of 494.48 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide is sourced from PubChem (CID 3303447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).