5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid

C16H15N5O6 — CID 71783925

IUPAC5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid
SMILESO=C(O)C(=O)O.c1cnc(-c2noc(C3CN(Cc4ccoc4)C3)n2)nc1
InChIInChI=1S/C14H13N5O2.C2H2O4/c1-3-15-12(16-4-1)13-17-14(21-18-13)11-7-19(8-11)6-10-2-5-20-9-10;3-1(4)2(5)6/h1-5,9,11H,6-8H2;(H,3,4)(H,5,6)
InChIKeyGQOSGXYRPOQTEW-UHFFFAOYSA-N
MW373.33 g/mol
LogP0.87
Rot. Bonds4

About 5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid

5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid (PubChem CID 71783925) has the molecular formula C16H15N5O6 and a molecular weight of 373.33 g/mol. Its IUPAC name is 5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid
PubChem CID71783925
Molecular FormulaC16H15N5O6
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid
SMILESO=C(O)C(=O)O.c1cnc(-c2noc(C3CN(Cc4ccoc4)C3)n2)nc1
InChIInChI=1S/C14H13N5O2.C2H2O4/c1-3-15-12(16-4-1)13-17-14(21-18-13)11-7-19(8-11)6-10-2-5-20-9-10;3-1(4)2(5)6/h1-5,9,11H,6-8H2;(H,3,4)(H,5,6)
InChIKeyGQOSGXYRPOQTEW-UHFFFAOYSA-N
XLogP0.87
TPSA155.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid (CID 71783925) is 5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid is O=C(O)C(=O)O.c1cnc(-c2noc(C3CN(Cc4ccoc4)C3)n2)nc1.
What is the InChIKey of 5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid?
The InChIKey is GQOSGXYRPOQTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2.C2H2O4/c1-3-15-12(16-4-1)13-17-14(21-18-13)11-7-19(8-11)6-10-2-5-20-9-10;3-1(4)2(5)6/h1-5,9,11H,6-8H2;(H,3,4)(H,5,6).
What are the key properties of 5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid?
5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid has a molecular weight of 373.33 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 71783925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).