8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione

C23H24ClN5O4 — CID 4087336

IUPAC8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5O4/c1-27(12-15-6-4-3-5-7-15)22-25-20-19(21(31)26-23(32)28(20)2)29(22)13-17(30)14-33-18-10-8-16(24)9-11-18/h3-11,17,30H,12-14H2,1-2H3,(H,26,31,32)
InChIKeyIGPGWMHEFXUIDV-UHFFFAOYSA-N
MW469.93 g/mol
LogP2.15
Rot. Bonds8

About 8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione

8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (PubChem CID 4087336) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
PubChem CID4087336
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5O4/c1-27(12-15-6-4-3-5-7-15)22-25-20-19(21(31)26-23(32)28(20)2)29(22)13-17(30)14-33-18-10-8-16(24)9-11-18/h3-11,17,30H,12-14H2,1-2H3,(H,26,31,32)
InChIKeyIGPGWMHEFXUIDV-UHFFFAOYSA-N
XLogP2.15
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (CID 4087336) is 8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is IGPGWMHEFXUIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-27(12-15-6-4-3-5-7-15)22-25-20-19(21(31)26-23(32)28(20)2)29(22)13-17(30)14-33-18-10-8-16(24)9-11-18/h3-11,17,30H,12-14H2,1-2H3,(H,26,31,32).
What are the key properties of 8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 469.93 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 4087336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).