3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C20H19ClN6O3 — CID 137127206

IUPAC3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2nc(-c3cc(Cl)ccc3O)c3c(ncn3CC3CCCCC3)n2)no1
InChIInChI=1S/C20H19ClN6O3/c21-12-6-7-14(28)13(8-12)15-16-17(24-18(23-15)19-25-20(29)30-26-19)22-10-27(16)9-11-4-2-1-3-5-11/h6-8,10-11,28H,1-5,9H2,(H,25,26,29)
InChIKeyCCBBOECROSXPKE-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.78
Rot. Bonds4

About 3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137127206) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137127206
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2nc(-c3cc(Cl)ccc3O)c3c(ncn3CC3CCCCC3)n2)no1
InChIInChI=1S/C20H19ClN6O3/c21-12-6-7-14(28)13(8-12)15-16-17(24-18(23-15)19-25-20(29)30-26-19)22-10-27(16)9-11-4-2-1-3-5-11/h6-8,10-11,28H,1-5,9H2,(H,25,26,29)
InChIKeyCCBBOECROSXPKE-UHFFFAOYSA-N
XLogP3.78
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137127206) is 3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2nc(-c3cc(Cl)ccc3O)c3c(ncn3CC3CCCCC3)n2)no1.
What is the InChIKey of 3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CCBBOECROSXPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c21-12-6-7-14(28)13(8-12)15-16-17(24-18(23-15)19-25-20(29)30-26-19)22-10-27(16)9-11-4-2-1-3-5-11/h6-8,10-11,28H,1-5,9H2,(H,25,26,29).
What are the key properties of 3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 426.86 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-chloro-2-hydroxyphenyl)-7-(cyclohexylmethyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137127206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).