7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione

C21H28Cl2N6O4 — CID 659406

IUPAC7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione
SMILESCCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H28Cl2N6O4/c1-4-28(5-2)9-8-24-20-25-18-17(19(31)26-21(32)27(18)3)29(20)11-14(30)12-33-16-7-6-13(22)10-15(16)23/h6-7,10,14,30H,4-5,8-9,11-12H2,1-3H3,(H,24,25)(H,26,31,32)
InChIKeyGDLYVTIJGRNLNU-UHFFFAOYSA-N
MW499.40 g/mol
LogP1.92
Rot. Bonds11

About 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione

7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione (PubChem CID 659406) has the molecular formula C21H28Cl2N6O4 and a molecular weight of 499.40 g/mol. Its IUPAC name is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione
PubChem CID659406
Molecular FormulaC21H28Cl2N6O4
Molecular Weight499.40 g/mol
Exact Mass498.15
IUPAC Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione
SMILESCCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H28Cl2N6O4/c1-4-28(5-2)9-8-24-20-25-18-17(19(31)26-21(32)27(18)3)29(20)11-14(30)12-33-16-7-6-13(22)10-15(16)23/h6-7,10,14,30H,4-5,8-9,11-12H2,1-3H3,(H,24,25)(H,26,31,32)
InChIKeyGDLYVTIJGRNLNU-UHFFFAOYSA-N
XLogP1.92
TPSA117.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione (CID 659406) is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione is CCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione?
The InChIKey is GDLYVTIJGRNLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N6O4/c1-4-28(5-2)9-8-24-20-25-18-17(19(31)26-21(32)27(18)3)29(20)11-14(30)12-33-16-7-6-13(22)10-15(16)23/h6-7,10,14,30H,4-5,8-9,11-12H2,1-3H3,(H,24,25)(H,26,31,32).
What are the key properties of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione?
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione has a molecular weight of 499.40 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione is sourced from PubChem (CID 659406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).