2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

C22H28ClN5O5 — CID 5138677

IUPAC2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCCCCn1c(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C22H28ClN5O5/c1-4-6-10-27-20-19(26(9-5-2)17(13-29)25-20)21(31)28(22(27)32)12-18(30)24-14-7-8-16(33-3)15(23)11-14/h7-8,11,29H,4-6,9-10,12-13H2,1-3H3,(H,24,30)
InChIKeyJTRYEZHAQYEBDN-UHFFFAOYSA-N
MW477.95 g/mol
LogP2.36
Rot. Bonds10

About 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 5138677) has the molecular formula C22H28ClN5O5 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
PubChem CID5138677
Molecular FormulaC22H28ClN5O5
Molecular Weight477.95 g/mol
Exact Mass477.18
IUPAC Name2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCCCCn1c(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C22H28ClN5O5/c1-4-6-10-27-20-19(26(9-5-2)17(13-29)25-20)21(31)28(22(27)32)12-18(30)24-14-7-8-16(33-3)15(23)11-14/h7-8,11,29H,4-6,9-10,12-13H2,1-3H3,(H,24,30)
InChIKeyJTRYEZHAQYEBDN-UHFFFAOYSA-N
XLogP2.36
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide with MolForge

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Related Compounds

7-(3-(4-Chlorophenoxy)-2-hydroxypropyl)-8-((3-methoxypropyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 4035680
7-(2-Methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 663594
7-(2-Ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 664997
7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2818416
3-(2-Chloro-4-methoxy-phenyl)-8-ethyl-1-methyl-7-(1-propyl-butyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10136833
7-(2-methoxyethyl)-8-(4-(4-methoxyphenyl)piperazin-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 647141
7-(2-ethoxyethyl)-8-(4-(4-methoxyphenyl)piperazin-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 653032
7-[3-(4-Chlorophenoxy)-2-hydroxy-propyl]-8-[2-(dimethylamino)ethylamino]-3-methyl-xanthine
CID 659326
7-(3-(2,4-dichlorophenoxy)-2-hydroxypropyl)-8-((2-(diethylamino)ethyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 659406
8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-1,3-dimethyl-7-(3-oxobutan-2-yl)-1H-purine-2,6(3H,7H)-dione
CID 2990290
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3104114
8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-3-methyl-7-(2-oxopropyl)-1H-purine-2,6(3H,7H)-dione
CID 4908681

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 5138677) is 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is CCCCn1c(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(=O)c2c1nc(CO)n2CCC.
What is the InChIKey of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The InChIKey is JTRYEZHAQYEBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O5/c1-4-6-10-27-20-19(26(9-5-2)17(13-29)25-20)21(31)28(22(27)32)12-18(30)24-14-7-8-16(33-3)15(23)11-14/h7-8,11,29H,4-6,9-10,12-13H2,1-3H3,(H,24,30).
What are the key properties of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 477.95 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 5138677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).