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

C19H20N6O3 — CID 18449552

IUPAC8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCc2ncno2)c1=O
InChIInChI=1S/C19H20N6O3/c1-2-9-25-18(26)16-17(23-14(22-16)11-13-6-4-3-5-7-13)24(19(25)27)10-8-15-20-12-21-28-15/h3-7,12H,2,8-11H2,1H3,(H,22,23)
InChIKeyNYCHLIWQJAORPW-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.51
Rot. Bonds7

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

8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione (PubChem CID 18449552) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione
PubChem CID18449552
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCc2ncno2)c1=O
InChIInChI=1S/C19H20N6O3/c1-2-9-25-18(26)16-17(23-14(22-16)11-13-6-4-3-5-7-13)24(19(25)27)10-8-15-20-12-21-28-15/h3-7,12H,2,8-11H2,1H3,(H,22,23)
InChIKeyNYCHLIWQJAORPW-UHFFFAOYSA-N
XLogP1.51
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione (CID 18449552) is 8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCc2ncno2)c1=O.
What is the InChIKey of 8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione?
The InChIKey is NYCHLIWQJAORPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-2-9-25-18(26)16-17(23-14(22-16)11-13-6-4-3-5-7-13)24(19(25)27)10-8-15-20-12-21-28-15/h3-7,12H,2,8-11H2,1H3,(H,22,23).
What are the key properties of 8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione?
8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione has a molecular weight of 380.41 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 18449552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).