2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

C19H22ClN5O6 — CID 46828803

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22ClN5O6/c1-23-16-15(17(27)24(2)19(23)28)25(18(20)22-16)9-14(26)21-8-10-6-12(30-4)13(31-5)7-11(10)29-3/h6-7H,8-9H2,1-5H3,(H,21,26)
InChIKeyONAZKJCIISLYDD-UHFFFAOYSA-N
MW451.87 g/mol
LogP0.43
Rot. Bonds7

About 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 46828803) has the molecular formula C19H22ClN5O6 and a molecular weight of 451.87 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID46828803
Molecular FormulaC19H22ClN5O6
Molecular Weight451.87 g/mol
Exact Mass451.13
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22ClN5O6/c1-23-16-15(17(27)24(2)19(23)28)25(18(20)22-16)9-14(26)21-8-10-6-12(30-4)13(31-5)7-11(10)29-3/h6-7H,8-9H2,1-5H3,(H,21,26)
InChIKeyONAZKJCIISLYDD-UHFFFAOYSA-N
XLogP0.43
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 8018124
8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24617825
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 9201795
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 8870946
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 30301241
N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2513556
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26761255
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
CID 51139859
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8870939

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide (CID 46828803) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(OC)c(OC)cc1CNC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is ONAZKJCIISLYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O6/c1-23-16-15(17(27)24(2)19(23)28)25(18(20)22-16)9-14(26)21-8-10-6-12(30-4)13(31-5)7-11(10)29-3/h6-7H,8-9H2,1-5H3,(H,21,26).
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 451.87 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46828803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).