7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine

C17H14N3O+ — CID 155610219

IUPAC7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine
SMILESCc1ccc2c(oc3cnccc32)c1-c1ccnc[n+]1C
InChIInChI=1S/C17H14N3O/c1-11-3-4-13-12-5-7-18-9-15(12)21-17(13)16(11)14-6-8-19-10-20(14)2/h3-10H,1-2H3/q+1
InChIKeyXHMZNRFTLKJHFO-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.18
Rot. Bonds1

About 7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine

7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine (PubChem CID 155610219) has the molecular formula C17H14N3O+ and a molecular weight of 276.32 g/mol. Its IUPAC name is 7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine
PubChem CID155610219
Molecular FormulaC17H14N3O+
Molecular Weight276.32 g/mol
Exact Mass276.11
IUPAC Name7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine
SMILESCc1ccc2c(oc3cnccc32)c1-c1ccnc[n+]1C
InChIInChI=1S/C17H14N3O/c1-11-3-4-13-12-5-7-18-9-15(12)21-17(13)16(11)14-6-8-19-10-20(14)2/h3-10H,1-2H3/q+1
InChIKeyXHMZNRFTLKJHFO-UHFFFAOYSA-N
XLogP3.18
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 140791467
8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine
CID 159396761
6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 164849686
1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium
CID 140827664
6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
CID 164849742
ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;bis(7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine);7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 159110388
1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium
CID 167357635
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]silane
CID 167358131
8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]quinoline;8-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-g]isoquinoline;8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-g]isoquinoline;8-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-g]quinoline;3-methyl-4-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline
CID 161282244
1-methyl-2-(3-methyldibenzofuran-4-yl)-5-pyridin-2-ylpyridin-1-ium
CID 164798219

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine (CID 155610219) is 7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine is Cc1ccc2c(oc3cnccc32)c1-c1ccnc[n+]1C.
What is the InChIKey of 7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine?
The InChIKey is XHMZNRFTLKJHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N3O/c1-11-3-4-13-12-5-7-18-9-15(12)21-17(13)16(11)14-6-8-19-10-20(14)2/h3-10H,1-2H3/q+1.
What are the key properties of 7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine?
7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine has a molecular weight of 276.32 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 155610219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).