6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione

C12H15N5O6 — CID 139634849

IUPAC6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione
SMILESCCn1c(=O)c2c(no[n+]2[O-])n(CC(=O)C2CNCCO2)c1=O
InChIInChI=1S/C12H15N5O6/c1-2-15-11(19)9-10(14-23-17(9)21)16(12(15)20)6-7(18)8-5-13-3-4-22-8/h8,13H,2-6H2,1H3
InChIKeyGZBGNZTZLOQYJW-UHFFFAOYSA-N
MW325.28 g/mol
LogP-2.64
Rot. Bonds4

About 6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione

6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione (PubChem CID 139634849) has the molecular formula C12H15N5O6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione.

Molecular Properties

Compound Name6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione
PubChem CID139634849
Molecular FormulaC12H15N5O6
Molecular Weight325.28 g/mol
Exact Mass325.10
IUPAC Name6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione
SMILESCCn1c(=O)c2c(no[n+]2[O-])n(CC(=O)C2CNCCO2)c1=O
InChIInChI=1S/C12H15N5O6/c1-2-15-11(19)9-10(14-23-17(9)21)16(12(15)20)6-7(18)8-5-13-3-4-22-8/h8,13H,2-6H2,1H3
InChIKeyGZBGNZTZLOQYJW-UHFFFAOYSA-N
XLogP-2.64
TPSA135.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 5-2.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
The IUPAC name of 6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione (CID 139634849) is 6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione.
What is the SMILES notation for 6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
The canonical SMILES for 6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione is CCn1c(=O)c2c(no[n+]2[O-])n(CC(=O)C2CNCCO2)c1=O.
What is the InChIKey of 6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
The InChIKey is GZBGNZTZLOQYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O6/c1-2-15-11(19)9-10(14-23-17(9)21)16(12(15)20)6-7(18)8-5-13-3-4-22-8/h8,13H,2-6H2,1H3.
What are the key properties of 6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione?
6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione has a molecular weight of 325.28 g/mol, XLogP of -2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-(2-morpholin-2-yl-2-oxoethyl)-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione is sourced from PubChem (CID 139634849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).