7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

C20H24Cl2N6O4 — CID 91901319

IUPAC7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2CC(O)COc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C20H24Cl2N6O4/c1-25-17-16(18(30)26(2)20(25)31)28(19(24-17)27-7-5-23-6-8-27)10-13(29)11-32-15-4-3-12(21)9-14(15)22/h3-4,9,13,23,29H,5-8,10-11H2,1-2H3
InChIKeyWIAOJCZDHUEFRR-UHFFFAOYSA-N
MW483.36 g/mol
LogP0.59
Rot. Bonds6

About 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 91901319) has the molecular formula C20H24Cl2N6O4 and a molecular weight of 483.36 g/mol. Its IUPAC name is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID91901319
Molecular FormulaC20H24Cl2N6O4
Molecular Weight483.36 g/mol
Exact Mass482.12
IUPAC Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2CC(O)COc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C20H24Cl2N6O4/c1-25-17-16(18(30)26(2)20(25)31)28(19(24-17)27-7-5-23-6-8-27)10-13(29)11-32-15-4-3-12(21)9-14(15)22/h3-4,9,13,23,29H,5-8,10-11H2,1-2H3
InChIKeyWIAOJCZDHUEFRR-UHFFFAOYSA-N
XLogP0.59
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-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-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3824047
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805336
7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 16805284
8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 91901326
7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 987034
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 986935

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (CID 91901319) is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2CC(O)COc2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is WIAOJCZDHUEFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6O4/c1-25-17-16(18(30)26(2)20(25)31)28(19(24-17)27-7-5-23-6-8-27)10-13(29)11-32-15-4-3-12(21)9-14(15)22/h3-4,9,13,23,29H,5-8,10-11H2,1-2H3.
What are the key properties of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 483.36 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 91901319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).