8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione

C22H24Cl2N6O3 — CID 59395525

IUPAC8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2nc(Cc3ccc(Cl)cc3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H24Cl2N6O3/c1-2-3-4-11-29-19-18(26-21(24)27-19)20(31)30(22(29)32)12-5-6-17-25-16(28-33-17)13-14-7-9-15(23)10-8-14/h7-10H,2-6,11-13H2,1H3,(H,26,27)
InChIKeyLOCZHEAODWYEOS-UHFFFAOYSA-N
MW491.38 g/mol
LogP3.99
Rot. Bonds10

About 8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione

8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione (PubChem CID 59395525) has the molecular formula C22H24Cl2N6O3 and a molecular weight of 491.38 g/mol. Its IUPAC name is 8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione
PubChem CID59395525
Molecular FormulaC22H24Cl2N6O3
Molecular Weight491.38 g/mol
Exact Mass490.13
IUPAC Name8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2nc(Cc3ccc(Cl)cc3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H24Cl2N6O3/c1-2-3-4-11-29-19-18(26-21(24)27-19)20(31)30(22(29)32)12-5-6-17-25-16(28-33-17)13-14-7-9-15(23)10-8-14/h7-10H,2-6,11-13H2,1H3,(H,26,27)
InChIKeyLOCZHEAODWYEOS-UHFFFAOYSA-N
XLogP3.99
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
CID 59395874
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
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
3-butyl-8-chloro-1-[3-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
CID 59395522
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-3-pentyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-7H-purine-2,6-dione
CID 59395420
7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25060445
3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
CID 59395482
3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione
CID 66813051
8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
CID 143405389
1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
CID 59405105
8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione
CID 59405120

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione (CID 59395525) is 8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)n(CCCc2nc(Cc3ccc(Cl)cc3)no2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
The InChIKey is LOCZHEAODWYEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O3/c1-2-3-4-11-29-19-18(26-21(24)27-19)20(31)30(22(29)32)12-5-6-17-25-16(28-33-17)13-14-7-9-15(23)10-8-14/h7-10H,2-6,11-13H2,1H3,(H,26,27).
What are the key properties of 8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione has a molecular weight of 491.38 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 59395525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).