8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione

C16H15ClN4O3 — CID 3423196

IUPAC8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
SMILESCc1ccc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H15ClN4O3/c1-9-4-6-10(7-5-9)11(22)8-21-12-13(18-15(21)17)19(2)16(24)20(3)14(12)23/h4-7H,8H2,1-3H3
InChIKeyVOUGCINESAMLDA-UHFFFAOYSA-N
MW346.77 g/mol
LogP1.28
Rot. Bonds3

About 8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione

8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione (PubChem CID 3423196) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
PubChem CID3423196
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
SMILESCc1ccc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H15ClN4O3/c1-9-4-6-10(7-5-9)11(22)8-21-12-13(18-15(21)17)19(2)16(24)20(3)14(12)23/h4-7H,8H2,1-3H3
InChIKeyVOUGCINESAMLDA-UHFFFAOYSA-N
XLogP1.28
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione with MolForge

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Related Compounds

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-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 8870981
8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24617825
8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione
CID 24530524
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
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-pentan-3-ylacetamide
CID 8017982
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 9201795
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
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
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione (CID 3423196) is 8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione is Cc1ccc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione?
The InChIKey is VOUGCINESAMLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-9-4-6-10(7-5-9)11(22)8-21-12-13(18-15(21)17)19(2)16(24)20(3)14(12)23/h4-7H,8H2,1-3H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione?
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione has a molecular weight of 346.77 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 3423196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).