8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione

C14H12Cl2N4O3 — CID 47073068

IUPAC8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(COc2ccc(Cl)cc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H12Cl2N4O3/c1-19-10(6-23-9-4-3-7(15)5-8(9)16)17-12-11(19)13(21)18-14(22)20(12)2/h3-5H,6H2,1-2H3,(H,18,21,22)
InChIKeyNVASQJPZOXEFQT-UHFFFAOYSA-N
MW355.18 g/mol
LogP1.85
Rot. Bonds3

About 8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione

8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 47073068) has the molecular formula C14H12Cl2N4O3 and a molecular weight of 355.18 g/mol. Its IUPAC name is 8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID47073068
Molecular FormulaC14H12Cl2N4O3
Molecular Weight355.18 g/mol
Exact Mass354.03
IUPAC Name8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(COc2ccc(Cl)cc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H12Cl2N4O3/c1-19-10(6-23-9-4-3-7(15)5-8(9)16)17-12-11(19)13(21)18-14(22)20(12)2/h3-5H,6H2,1-2H3,(H,18,21,22)
InChIKeyNVASQJPZOXEFQT-UHFFFAOYSA-N
XLogP1.85
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1100300
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 99806495
6-chloro-2-[(2,4-dichlorophenoxy)methyl]-1-methylbenzimidazole
CID 46310358
5-chloro-2-[(2,4-dichlorophenoxy)methyl]-1-methylbenzimidazole
CID 46310357
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 99806482
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 99806537
[7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
CID 1103244
8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 67650216
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 987004
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 41476167
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805336

Frequently Asked Questions

What is the IUPAC name of 8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione (CID 47073068) is 8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(COc2ccc(Cl)cc2Cl)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is NVASQJPZOXEFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O3/c1-19-10(6-23-9-4-3-7(15)5-8(9)16)17-12-11(19)13(21)18-14(22)20(12)2/h3-5H,6H2,1-2H3,(H,18,21,22).
What are the key properties of 8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione?
8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 355.18 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 47073068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).