3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione

C21H26Cl2N4O2 — CID 10127304

IUPAC3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione
SMILESCCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H26Cl2N4O2/c1-5-8-14(9-6-2)26-17(7-3)24-19-18(26)20(28)25(4)21(29)27(19)16-11-10-13(22)12-15(16)23/h10-12,14H,5-9H2,1-4H3
InChIKeyKCQUHNXNSVFBQX-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.90
Rot. Bonds7

About 3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione

3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione (PubChem CID 10127304) has the molecular formula C21H26Cl2N4O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione
PubChem CID10127304
Molecular FormulaC21H26Cl2N4O2
Molecular Weight437.37 g/mol
Exact Mass436.14
IUPAC Name3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione
SMILESCCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H26Cl2N4O2/c1-5-8-14(9-6-2)26-17(7-3)24-19-18(26)20(28)25(4)21(29)27(19)16-11-10-13(22)12-15(16)23/h10-12,14H,5-9H2,1-4H3
InChIKeyKCQUHNXNSVFBQX-UHFFFAOYSA-N
XLogP4.90
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione 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)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione (CID 10127304) is 3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione is CCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione?
The InChIKey is KCQUHNXNSVFBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O2/c1-5-8-14(9-6-2)26-17(7-3)24-19-18(26)20(28)25(4)21(29)27(19)16-11-10-13(22)12-15(16)23/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione?
3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione has a molecular weight of 437.37 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methylpurine-2,6-dione is sourced from PubChem (CID 10127304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).