2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide

C19H22ClN5O3 — CID 8870981

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
SMILESCc1ccc(CN(C)C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)c1
InChIInChI=1S/C19H22ClN5O3/c1-11-6-7-13(12(2)8-11)9-22(3)14(26)10-25-15-16(21-18(25)20)23(4)19(28)24(5)17(15)27/h6-8H,9-10H2,1-5H3
InChIKeyRRJVLULCYPYMNJ-UHFFFAOYSA-N
MW403.87 g/mol
LogP1.36
Rot. Bonds4

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

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide (PubChem CID 8870981) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
PubChem CID8870981
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
SMILESCc1ccc(CN(C)C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)c1
InChIInChI=1S/C19H22ClN5O3/c1-11-6-7-13(12(2)8-11)9-22(3)14(26)10-25-15-16(21-18(25)20)23(4)19(28)24(5)17(15)27/h6-8H,9-10H2,1-5H3
InChIKeyRRJVLULCYPYMNJ-UHFFFAOYSA-N
XLogP1.36
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8018077
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
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-methylphenyl)ethyl]acetamide
CID 9201795
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 8017988
8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24617825
N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide
CID 28562125
8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24665435
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 78760067
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide (CID 8870981) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide is Cc1ccc(CN(C)C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)c1.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The InChIKey is RRJVLULCYPYMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-11-6-7-13(12(2)8-11)9-22(3)14(26)10-25-15-16(21-18(25)20)23(4)19(28)24(5)17(15)27/h6-8H,9-10H2,1-5H3.
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide has a molecular weight of 403.87 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-dimethylphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8870981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).