3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one

C20H26Cl2N4O2 — CID 10202622

IUPAC3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one
SMILESCCCC(COC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H26Cl2N4O2/c1-5-7-14(11-28-4)26-17(6-2)23-19-18(26)20(27)24(3)12-25(19)16-9-8-13(21)10-15(16)22/h8-10,14H,5-7,11-12H2,1-4H3
InChIKeyWUGHUPVRXDBFKH-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.92
Rot. Bonds7

About 3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one

3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one (PubChem CID 10202622) has the molecular formula C20H26Cl2N4O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one
PubChem CID10202622
Molecular FormulaC20H26Cl2N4O2
Molecular Weight425.36 g/mol
Exact Mass424.14
IUPAC Name3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one
SMILESCCCC(COC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H26Cl2N4O2/c1-5-7-14(11-28-4)26-17(6-2)23-19-18(26)20(27)24(3)12-25(19)16-9-8-13(21)10-15(16)22/h8-10,14H,5-7,11-12H2,1-4H3
InChIKeyWUGHUPVRXDBFKH-UHFFFAOYSA-N
XLogP4.92
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one (CID 10202622) is 3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one is CCCC(COC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one?
The InChIKey is WUGHUPVRXDBFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O2/c1-5-7-14(11-28-4)26-17(6-2)23-19-18(26)20(27)24(3)12-25(19)16-9-8-13(21)10-15(16)22/h8-10,14H,5-7,11-12H2,1-4H3.
What are the key properties of 3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one?
3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one has a molecular weight of 425.36 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-8-ethyl-7-(1-methoxypentan-2-yl)-1-methyl-2H-purin-6-one is sourced from PubChem (CID 10202622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).