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

C19H25ClN6O4 — CID 659326

IUPAC7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione
SMILESCN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN6O4/c1-24(2)9-8-21-18-22-16-15(17(28)23-19(29)25(16)3)26(18)10-13(27)11-30-14-6-4-12(20)5-7-14/h4-7,13,27H,8-11H2,1-3H3,(H,21,22)(H,23,28,29)
InChIKeyLQQXJUVZDIYRQI-UHFFFAOYSA-N
MW436.90 g/mol
LogP0.49
Rot. Bonds9

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

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione (PubChem CID 659326) has the molecular formula C19H25ClN6O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione
PubChem CID659326
Molecular FormulaC19H25ClN6O4
Molecular Weight436.90 g/mol
Exact Mass436.16
IUPAC Name7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione
SMILESCN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN6O4/c1-24(2)9-8-21-18-22-16-15(17(28)23-19(29)25(16)3)26(18)10-13(27)11-30-14-6-4-12(20)5-7-14/h4-7,13,27H,8-11H2,1-3H3,(H,21,22)(H,23,28,29)
InChIKeyLQQXJUVZDIYRQI-UHFFFAOYSA-N
XLogP0.49
TPSA117.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione (CID 659326) is 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione is CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione?
The InChIKey is LQQXJUVZDIYRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O4/c1-24(2)9-8-21-18-22-16-15(17(28)23-19(29)25(16)3)26(18)10-13(27)11-30-14-6-4-12(20)5-7-14/h4-7,13,27H,8-11H2,1-3H3,(H,21,22)(H,23,28,29).
What are the key properties of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione?
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione has a molecular weight of 436.90 g/mol, XLogP of 0.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione is sourced from PubChem (CID 659326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).