N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide

C27H22ClN5O3 — CID 26581077

IUPACN-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
SMILESO=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H22ClN5O3/c28-21-11-13-22(14-12-21)30-23(34)17-33-26(35)24-25(29-18-31(24)15-19-7-3-1-4-8-19)32(27(33)36)16-20-9-5-2-6-10-20/h1-14,18H,15-17H2,(H,30,34)
InChIKeyOIFRMRABFAFUHZ-UHFFFAOYSA-N
MW499.96 g/mol
LogP3.75
Rot. Bonds7

About N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide

N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide (PubChem CID 26581077) has the molecular formula C27H22ClN5O3 and a molecular weight of 499.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
PubChem CID26581077
Molecular FormulaC27H22ClN5O3
Molecular Weight499.96 g/mol
Exact Mass499.14
IUPAC NameN-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
SMILESO=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H22ClN5O3/c28-21-11-13-22(14-12-21)30-23(34)17-33-26(35)24-25(29-18-31(24)15-19-7-3-1-4-8-19)32(27(33)36)16-20-9-5-2-6-10-20/h1-14,18H,15-17H2,(H,30,34)
InChIKeyOIFRMRABFAFUHZ-UHFFFAOYSA-N
XLogP3.75
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-ethylphenyl)acetamide
CID 112773973
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 5020978
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chlorophenyl)acetamide
CID 4680324
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 33109910
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 4001827
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4040421
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3875371
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 26643088
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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide (CID 26581077) is N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide is O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide?
The InChIKey is OIFRMRABFAFUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O3/c28-21-11-13-22(14-12-21)30-23(34)17-33-26(35)24-25(29-18-31(24)15-19-7-3-1-4-8-19)32(27(33)36)16-20-9-5-2-6-10-20/h1-14,18H,15-17H2,(H,30,34).
What are the key properties of N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide?
N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide has a molecular weight of 499.96 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide is sourced from PubChem (CID 26581077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).