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

C25H26ClN5O3 — CID 33109910

IUPAC2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1Cl
InChIInChI=1S/C25H26ClN5O3/c1-16(2)12-29-15-27-23-22(29)24(33)31(25(34)30(23)13-18-7-5-4-6-8-18)14-21(32)28-19-10-9-17(3)20(26)11-19/h4-11,15-16H,12-14H2,1-3H3,(H,28,32)
InChIKeyWNPHJNGVJZPYBP-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.66
Rot. Bonds7

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

2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 33109910) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID33109910
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1Cl
InChIInChI=1S/C25H26ClN5O3/c1-16(2)12-29-15-27-23-22(29)24(33)31(25(34)30(23)13-18-7-5-4-6-8-18)14-21(32)28-19-10-9-17(3)20(26)11-19/h4-11,15-16H,12-14H2,1-3H3,(H,28,32)
InChIKeyWNPHJNGVJZPYBP-UHFFFAOYSA-N
XLogP3.66
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-naphthalen-1-ylacetamide
CID 3311804
N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
CID 26581077
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3875371
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 4990626
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-ethylphenyl)acetamide
CID 112773973
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
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-[4-(dimethylamino)phenyl]acetamide
CID 4001827
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3303447
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 33109910) is 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1Cl.
What is the InChIKey of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is WNPHJNGVJZPYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-16(2)12-29-15-27-23-22(29)24(33)31(25(34)30(23)13-18-7-5-4-6-8-18)14-21(32)28-19-10-9-17(3)20(26)11-19/h4-11,15-16H,12-14H2,1-3H3,(H,28,32).
What are the key properties of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 479.97 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 33109910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).