3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C19H17ClN6O4 — CID 134540717

IUPAC3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn(C4CC(Oc5cccc(Cl)c5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C19H17ClN6O4/c1-24-9-21-17-16(24)18(27)25(10-22-17)8-15-23-26(19(28)30-15)12-6-14(7-12)29-13-4-2-3-11(20)5-13/h2-5,9-10,12,14H,6-8H2,1H3
InChIKeyZXZGHARNRVRJPP-UHFFFAOYSA-N
MW428.84 g/mol
LogP1.76
Rot. Bonds5

About 3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 134540717) has the molecular formula C19H17ClN6O4 and a molecular weight of 428.84 g/mol. Its IUPAC name is 3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID134540717
Molecular FormulaC19H17ClN6O4
Molecular Weight428.84 g/mol
Exact Mass428.10
IUPAC Name3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn(C4CC(Oc5cccc(Cl)c5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C19H17ClN6O4/c1-24-9-21-17-16(24)18(27)25(10-22-17)8-15-23-26(19(28)30-15)12-6-14(7-12)29-13-4-2-3-11(20)5-13/h2-5,9-10,12,14H,6-8H2,1H3
InChIKeyZXZGHARNRVRJPP-UHFFFAOYSA-N
XLogP1.76
TPSA109.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 134540717) is 3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is Cn1cnc2ncn(Cc3nn(C4CC(Oc5cccc(Cl)c5)C4)c(=O)o3)c(=O)c21.
What is the InChIKey of 3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is ZXZGHARNRVRJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O4/c1-24-9-21-17-16(24)18(27)25(10-22-17)8-15-23-26(19(28)30-15)12-6-14(7-12)29-13-4-2-3-11(20)5-13/h2-5,9-10,12,14H,6-8H2,1H3.
What are the key properties of 3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 428.84 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134540717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).