5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole

C12H13ClN6O2 — CID 106407091

IUPAC5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole
SMILESCOc1ncnc2c1nc(C(C)Cl)n2CCc1ncno1
InChIInChI=1S/C12H13ClN6O2/c1-7(13)10-18-9-11(15-5-16-12(9)20-2)19(10)4-3-8-14-6-17-21-8/h5-7H,3-4H2,1-2H3
InChIKeyBNHKMXFORBQDIH-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.76
Rot. Bonds5

About 5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole

5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 106407091) has the molecular formula C12H13ClN6O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is 5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole
PubChem CID106407091
Molecular FormulaC12H13ClN6O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC Name5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole
SMILESCOc1ncnc2c1nc(C(C)Cl)n2CCc1ncno1
InChIInChI=1S/C12H13ClN6O2/c1-7(13)10-18-9-11(15-5-16-12(9)20-2)19(10)4-3-8-14-6-17-21-8/h5-7H,3-4H2,1-2H3
InChIKeyBNHKMXFORBQDIH-UHFFFAOYSA-N
XLogP1.76
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-1,2,4-oxadiazole
CID 106407149
5-[2-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]ethyl]-1,2,4-oxadiazole
CID 106407211
5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide
CID 106240319
5-[2-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420358
8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine
CID 104763355
5-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407212
9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine
CID 106036150
2-(1-chloroethyl)-3-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine
CID 79293719
3-[2-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-1,2,4-oxadiazole
CID 106407354
4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037250
2-(1-chloroethyl)-7-methyl-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine
CID 79275874
8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
CID 106295052

Frequently Asked Questions

What is the IUPAC name of 5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole (CID 106407091) is 5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole is COc1ncnc2c1nc(C(C)Cl)n2CCc1ncno1.
What is the InChIKey of 5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is BNHKMXFORBQDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O2/c1-7(13)10-18-9-11(15-5-16-12(9)20-2)19(10)4-3-8-14-6-17-21-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole?
5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 308.73 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106407091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).