ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate

C11H14N4O4 — CID 70943290

IUPACethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1ncc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H14N4O4/c1-4-19-8(16)6-15-9-7(5-12-15)13(2)11(18)14(3)10(9)17/h5H,4,6H2,1-3H3
InChIKeyPVROCUOJSGNULV-UHFFFAOYSA-N
MW266.26 g/mol
LogP-1.00
Rot. Bonds3

About ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate

ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate (PubChem CID 70943290) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate
PubChem CID70943290
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Nameethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1ncc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H14N4O4/c1-4-19-8(16)6-15-9-7(5-12-15)13(2)11(18)14(3)10(9)17/h5H,4,6H2,1-3H3
InChIKeyPVROCUOJSGNULV-UHFFFAOYSA-N
XLogP-1.00
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate (CID 70943290) is ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate is CCOC(=O)Cn1ncc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate?
The InChIKey is PVROCUOJSGNULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-4-19-8(16)6-15-9-7(5-12-15)13(2)11(18)14(3)10(9)17/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate?
ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate has a molecular weight of 266.26 g/mol, XLogP of -1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate is sourced from PubChem (CID 70943290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).