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

C17H19Cl2N5O4 — CID 3104114

IUPAC7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2N5O4/c1-3-20-16-21-14-13(15(26)22-17(27)23(14)2)24(16)7-10(25)8-28-12-5-4-9(18)6-11(12)19/h4-6,10,25H,3,7-8H2,1-2H3,(H,20,21)(H,22,26,27)
InChIKeyKFRDKTVPPITICP-UHFFFAOYSA-N
MW428.28 g/mol
LogP1.60
Rot. Bonds7

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

7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione (PubChem CID 3104114) has the molecular formula C17H19Cl2N5O4 and a molecular weight of 428.28 g/mol. Its IUPAC name is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione
PubChem CID3104114
Molecular FormulaC17H19Cl2N5O4
Molecular Weight428.28 g/mol
Exact Mass427.08
IUPAC Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2N5O4/c1-3-20-16-21-14-13(15(26)22-17(27)23(14)2)24(16)7-10(25)8-28-12-5-4-9(18)6-11(12)19/h4-6,10,25H,3,7-8H2,1-2H3,(H,20,21)(H,22,26,27)
InChIKeyKFRDKTVPPITICP-UHFFFAOYSA-N
XLogP1.60
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione (CID 3104114) is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione is 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-(ethylamino)-3-methylpurine-2,6-dione?
The InChIKey is KFRDKTVPPITICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O4/c1-3-20-16-21-14-13(15(26)22-17(27)23(14)2)24(16)7-10(25)8-28-12-5-4-9(18)6-11(12)19/h4-6,10,25H,3,7-8H2,1-2H3,(H,20,21)(H,22,26,27).
What are the key properties of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione?
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione has a molecular weight of 428.28 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(ethylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3104114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).