7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione

C21H25Cl2N5O4 — CID 16805336

IUPAC7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C21H25Cl2N5O4/c1-12-4-3-7-27(9-12)20-24-18-17(19(30)25-21(31)26(18)2)28(20)10-14(29)11-32-16-6-5-13(22)8-15(16)23/h5-6,8,12,14,29H,3-4,7,9-11H2,1-2H3,(H,25,30,31)
InChIKeyUJSNKMKZCBRHIZ-UHFFFAOYSA-N
MW482.37 g/mol
LogP2.41
Rot. Bonds6

About 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione

7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 16805336) has the molecular formula C21H25Cl2N5O4 and a molecular weight of 482.37 g/mol. Its IUPAC name is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID16805336
Molecular FormulaC21H25Cl2N5O4
Molecular Weight482.37 g/mol
Exact Mass481.13
IUPAC Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C21H25Cl2N5O4/c1-12-4-3-7-27(9-12)20-24-18-17(19(30)25-21(31)26(18)2)28(20)10-14(29)11-32-16-6-5-13(22)8-15(16)23/h5-6,8,12,14,29H,3-4,7,9-11H2,1-2H3,(H,25,30,31)
InChIKeyUJSNKMKZCBRHIZ-UHFFFAOYSA-N
XLogP2.41
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione with MolForge

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Related Compounds

7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 99806495
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]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 987004
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805157
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 42504017
8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1100300
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 91901264
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 99806421
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 99806482
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 91901273
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (CID 16805336) is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione is CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is UJSNKMKZCBRHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O4/c1-12-4-3-7-27(9-12)20-24-18-17(19(30)25-21(31)26(18)2)28(20)10-14(29)11-32-16-6-5-13(22)8-15(16)23/h5-6,8,12,14,29H,3-4,7,9-11H2,1-2H3,(H,25,30,31).
What are the key properties of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 482.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 16805336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).