1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione

C18H17ClN6O4 — CID 126752119

IUPAC1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione
SMILESCn1c(=O)n(C)c2c(=O)n(Cc3nc(CC(O)c4ccc(Cl)cc4)no3)cnc21
InChIInChI=1S/C18H17ClN6O4/c1-23-15-16(24(2)18(23)28)20-9-25(17(15)27)8-14-21-13(22-29-14)7-12(26)10-3-5-11(19)6-4-10/h3-6,9,12,26H,7-8H2,1-2H3
InChIKeyGBZVFJQASGJXPD-UHFFFAOYSA-N
MW416.83 g/mol
LogP0.79
Rot. Bonds5

About 1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione

1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione (PubChem CID 126752119) has the molecular formula C18H17ClN6O4 and a molecular weight of 416.83 g/mol. Its IUPAC name is 1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione.

Molecular Properties

Compound Name1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione
PubChem CID126752119
Molecular FormulaC18H17ClN6O4
Molecular Weight416.83 g/mol
Exact Mass416.10
IUPAC Name1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione
SMILESCn1c(=O)n(C)c2c(=O)n(Cc3nc(CC(O)c4ccc(Cl)cc4)no3)cnc21
InChIInChI=1S/C18H17ClN6O4/c1-23-15-16(24(2)18(23)28)20-9-25(17(15)27)8-14-21-13(22-29-14)7-12(26)10-3-5-11(19)6-4-10/h3-6,9,12,26H,7-8H2,1-2H3
InChIKeyGBZVFJQASGJXPD-UHFFFAOYSA-N
XLogP0.79
TPSA120.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione?
The IUPAC name of 1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione (CID 126752119) is 1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione.
What is the SMILES notation for 1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione?
The canonical SMILES for 1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione is Cn1c(=O)n(C)c2c(=O)n(Cc3nc(CC(O)c4ccc(Cl)cc4)no3)cnc21.
What is the InChIKey of 1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione?
The InChIKey is GBZVFJQASGJXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O4/c1-23-15-16(24(2)18(23)28)20-9-25(17(15)27)8-14-21-13(22-29-14)7-12(26)10-3-5-11(19)6-4-10/h3-6,9,12,26H,7-8H2,1-2H3.
What are the key properties of 1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione?
1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione has a molecular weight of 416.83 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7,9-dimethylpurine-6,8-dione is sourced from PubChem (CID 126752119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).