3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate

C19H15N3O3 — CID 44664615

IUPAC3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate
SMILESCCc1nc([NH2+]c2cccc(C(=O)[O-])c2)c2oc3ccccc3c2n1
InChIInChI=1S/C19H15N3O3/c1-2-15-21-16-13-8-3-4-9-14(13)25-17(16)18(22-15)20-12-7-5-6-11(10-12)19(23)24/h3-10H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyINFNDJLKCPPBDW-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.83
Rot. Bonds4

About 3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate

3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate (PubChem CID 44664615) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate.

Molecular Properties

Compound Name3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate
PubChem CID44664615
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate
SMILESCCc1nc([NH2+]c2cccc(C(=O)[O-])c2)c2oc3ccccc3c2n1
InChIInChI=1S/C19H15N3O3/c1-2-15-21-16-13-8-3-4-9-14(13)25-17(16)18(22-15)20-12-7-5-6-11(10-12)19(23)24/h3-10H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyINFNDJLKCPPBDW-UHFFFAOYSA-N
XLogP1.83
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate?
The IUPAC name of 3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate (CID 44664615) is 3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate.
What is the SMILES notation for 3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate?
The canonical SMILES for 3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate is CCc1nc([NH2+]c2cccc(C(=O)[O-])c2)c2oc3ccccc3c2n1.
What is the InChIKey of 3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate?
The InChIKey is INFNDJLKCPPBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-2-15-21-16-13-8-3-4-9-14(13)25-17(16)18(22-15)20-12-7-5-6-11(10-12)19(23)24/h3-10H,2H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate?
3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate has a molecular weight of 333.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate is sourced from PubChem (CID 44664615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).