1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione

C21H20N6O4 — CID 122250416

IUPAC1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CC(Oc3ccc4ccccc4n3)C2)n(C)c1=O
InChIInChI=1S/C21H20N6O4/c1-24-19-18(20(29)25(2)21(24)30)27(12-22-19)11-17(28)26-9-14(10-26)31-16-8-7-13-5-3-4-6-15(13)23-16/h3-8,12,14H,9-11H2,1-2H3
InChIKeyPWJUXDQPPVVWCB-UHFFFAOYSA-N
MW420.43 g/mol
LogP0.27
Rot. Bonds4

About 1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione (PubChem CID 122250416) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione
PubChem CID122250416
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CC(Oc3ccc4ccccc4n3)C2)n(C)c1=O
InChIInChI=1S/C21H20N6O4/c1-24-19-18(20(29)25(2)21(24)30)27(12-22-19)11-17(28)26-9-14(10-26)31-16-8-7-13-5-3-4-6-15(13)23-16/h3-8,12,14H,9-11H2,1-2H3
InChIKeyPWJUXDQPPVVWCB-UHFFFAOYSA-N
XLogP0.27
TPSA104.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione (CID 122250416) is 1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CC(Oc3ccc4ccccc4n3)C2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione?
The InChIKey is PWJUXDQPPVVWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-24-19-18(20(29)25(2)21(24)30)27(12-22-19)11-17(28)26-9-14(10-26)31-16-8-7-13-5-3-4-6-15(13)23-16/h3-8,12,14H,9-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione has a molecular weight of 420.43 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-oxo-2-(3-quinolin-2-yloxyazetidin-1-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 122250416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).