3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one

C21H29ClN4O — CID 11188421

IUPAC3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
SMILESCCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4O/c1-5-8-17(9-6-2)26-18(7-3)23-20-19(26)21(27)24(4)14-25(20)16-12-10-15(22)11-13-16/h10-13,17H,5-9,14H2,1-4H3
InChIKeyXATHZLSOYAYORX-UHFFFAOYSA-N
MW388.94 g/mol
LogP5.42
Rot. Bonds7

About 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one

3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one (PubChem CID 11188421) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
PubChem CID11188421
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
SMILESCCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4O/c1-5-8-17(9-6-2)26-18(7-3)23-20-19(26)21(27)24(4)14-25(20)16-12-10-15(22)11-13-16/h10-13,17H,5-9,14H2,1-4H3
InChIKeyXATHZLSOYAYORX-UHFFFAOYSA-N
XLogP5.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)-8-ethyl-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-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The IUPAC name of 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one (CID 11188421) is 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one is CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The InChIKey is XATHZLSOYAYORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-5-8-17(9-6-2)26-18(7-3)23-20-19(26)21(27)24(4)14-25(20)16-12-10-15(22)11-13-16/h10-13,17H,5-9,14H2,1-4H3.
What are the key properties of 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one has a molecular weight of 388.94 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one is sourced from PubChem (CID 11188421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).