2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide

C24H24ClN5O4 — CID 24598927

IUPAC2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide
SMILESCCCCn1c(COc2ccc(Cl)cc2C(N)=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H24ClN5O4/c1-2-3-11-29-19(14-34-18-10-9-16(25)12-17(18)21(26)31)27-22-20(29)23(32)28-24(33)30(22)13-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3,(H2,26,31)(H,28,32,33)
InChIKeyIBLQSBJYOGPNMH-UHFFFAOYSA-N
MW481.94 g/mol
LogP3.07
Rot. Bonds9

About 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide

2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide (PubChem CID 24598927) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide.

Molecular Properties

Compound Name2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide
PubChem CID24598927
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide
SMILESCCCCn1c(COc2ccc(Cl)cc2C(N)=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H24ClN5O4/c1-2-3-11-29-19(14-34-18-10-9-16(25)12-17(18)21(26)31)27-22-20(29)23(32)28-24(33)30(22)13-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3,(H2,26,31)(H,28,32,33)
InChIKeyIBLQSBJYOGPNMH-UHFFFAOYSA-N
XLogP3.07
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide with MolForge

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Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate
CID 42925645
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
CID 24557400
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 5013899
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 46606135
N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide
CID 139517188
7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
CID 166350399
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
CID 4881060

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide?
The IUPAC name of 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide (CID 24598927) is 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide.
What is the SMILES notation for 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide?
The canonical SMILES for 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide is CCCCn1c(COc2ccc(Cl)cc2C(N)=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide?
The InChIKey is IBLQSBJYOGPNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-2-3-11-29-19(14-34-18-10-9-16(25)12-17(18)21(26)31)27-22-20(29)23(32)28-24(33)30(22)13-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3,(H2,26,31)(H,28,32,33).
What are the key properties of 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide?
2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide has a molecular weight of 481.94 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide is sourced from PubChem (CID 24598927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).