3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione

C21H23ClN6O3 — CID 59395482

IUPAC3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCc2nc(-c3ccccc3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H23ClN6O3/c1-2-3-12-27-18-16(24-20(22)25-18)19(29)28(21(27)30)13-8-7-11-15-23-17(26-31-15)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,24,25)
InChIKeyDJYNZJOMFQEISA-UHFFFAOYSA-N
MW442.91 g/mol
LogP3.41
Rot. Bonds9

About 3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione

3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione (PubChem CID 59395482) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
PubChem CID59395482
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCc2nc(-c3ccccc3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H23ClN6O3/c1-2-3-12-27-18-16(24-20(22)25-18)19(29)28(21(27)30)13-8-7-11-15-23-17(26-31-15)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,24,25)
InChIKeyDJYNZJOMFQEISA-UHFFFAOYSA-N
XLogP3.41
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-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

Related Compounds

8-chloro-3-pentyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-7H-purine-2,6-dione
CID 59395420
3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione
CID 59395513
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
CID 59395874
1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
CID 59405105
8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
CID 66812565
3-butyl-8-chloro-1-[3-[3-[(2,3-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
CID 59395700
8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
CID 66812837
8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione
CID 59395525
3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione
CID 59395645
3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
CID 59395785
N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
CID 59405193
3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
CID 59395409

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione (CID 59395482) is 3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCCc2nc(-c3ccccc3)no2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione?
The InChIKey is DJYNZJOMFQEISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-2-3-12-27-18-16(24-20(22)25-18)19(29)28(21(27)30)13-8-7-11-15-23-17(26-31-15)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,24,25).
What are the key properties of 3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione has a molecular weight of 442.91 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).