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

C23H32Cl2N4O — CID 10161139

IUPAC3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
SMILESCCCC(CCC)n1c(CC)nc2c1C(=O)N(C)C(CC)N2c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H32Cl2N4O/c1-6-10-16(11-7-2)28-19(8-3)26-22-21(28)23(30)27(5)20(9-4)29(22)18-13-12-15(24)14-17(18)25/h12-14,16,20H,6-11H2,1-5H3
InChIKeyFFMFDKHWLQEAOU-UHFFFAOYSA-N
MW451.44 g/mol
LogP6.85
Rot. Bonds8

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

3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one (PubChem CID 10161139) has the molecular formula C23H32Cl2N4O and a molecular weight of 451.44 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
PubChem CID10161139
Molecular FormulaC23H32Cl2N4O
Molecular Weight451.44 g/mol
Exact Mass450.20
IUPAC Name3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
SMILESCCCC(CCC)n1c(CC)nc2c1C(=O)N(C)C(CC)N2c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H32Cl2N4O/c1-6-10-16(11-7-2)28-19(8-3)26-22-21(28)23(30)27(5)20(9-4)29(22)18-13-12-15(24)14-17(18)25/h12-14,16,20H,6-11H2,1-5H3
InChIKeyFFMFDKHWLQEAOU-UHFFFAOYSA-N
XLogP6.85
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one (CID 10161139) is 3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one is CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)C(CC)N2c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The InChIKey is FFMFDKHWLQEAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Cl2N4O/c1-6-10-16(11-7-2)28-19(8-3)26-22-21(28)23(30)27(5)20(9-4)29(22)18-13-12-15(24)14-17(18)25/h12-14,16,20H,6-11H2,1-5H3.
What are the key properties of 3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one has a molecular weight of 451.44 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2,8-diethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one is sourced from PubChem (CID 10161139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).