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

C21H23ClN6O3 — CID 59395874

IUPAC1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2nc(Cc3ccccc3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H23ClN6O3/c1-2-3-11-27-18-17(24-20(22)25-18)19(29)28(21(27)30)12-7-10-16-23-15(26-31-16)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,24,25)
InChIKeyYWPMAKQMTIXVSC-UHFFFAOYSA-N
MW442.91 g/mol
LogP2.95
Rot. Bonds9

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

1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione (PubChem CID 59395874) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
PubChem CID59395874
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2nc(Cc3ccccc3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H23ClN6O3/c1-2-3-11-27-18-17(24-20(22)25-18)19(29)28(21(27)30)12-7-10-16-23-15(26-31-16)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,24,25)
InChIKeyYWPMAKQMTIXVSC-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione?
The IUPAC name of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione (CID 59395874) is 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione.
What is the SMILES notation for 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione?
The canonical SMILES for 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCc2nc(Cc3ccccc3)no2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione?
The InChIKey is YWPMAKQMTIXVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-2-3-11-27-18-17(24-20(22)25-18)19(29)28(21(27)30)12-7-10-16-23-15(26-31-16)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,24,25).
What are the key properties of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione?
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione has a molecular weight of 442.91 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione is sourced from PubChem (CID 59395874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).