1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium

C20H15N2O2+ — CID 140828050

IUPAC1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium
SMILESCc1ccc2c(oc3c4ccccc4oc23)c1-c1nccc[n+]1C
InChIInChI=1S/C20H15N2O2/c1-12-8-9-14-17(16(12)20-21-10-5-11-22(20)2)24-18-13-6-3-4-7-15(13)23-19(14)18/h3-11H,1-2H3/q+1
InChIKeyUYFHOTWUXCQBRX-UHFFFAOYSA-N
MW315.35 g/mol
LogP4.53
Rot. Bonds1

About 1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium

1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium (PubChem CID 140828050) has the molecular formula C20H15N2O2+ and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium
PubChem CID140828050
Molecular FormulaC20H15N2O2+
Molecular Weight315.35 g/mol
Exact Mass315.11
IUPAC Name1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium
SMILESCc1ccc2c(oc3c4ccccc4oc23)c1-c1nccc[n+]1C
InChIInChI=1S/C20H15N2O2/c1-12-8-9-14-17(16(12)20-21-10-5-11-22(20)2)24-18-13-6-3-4-7-15(13)23-19(14)18/h3-11H,1-2H3/q+1
InChIKeyUYFHOTWUXCQBRX-UHFFFAOYSA-N
XLogP4.53
TPSA43.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.53
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

2-(3-methyldibenzofuran-4-yl)pyridine
CID 118074682
1-methyl-2-(3-methyldibenzofuran-4-yl)-5-pyridin-2-ylpyridin-1-ium
CID 164798219
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline
CID 176823005
2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridine
CID 170112879
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazin-1-ium;2-(9,10-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyrazin-1-ium;2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyrazin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrimidin-1-ium
CID 161383879
7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene
CID 176822881
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 158849014
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]silane
CID 167358131

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium?
The IUPAC name of 1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium (CID 140828050) is 1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium is Cc1ccc2c(oc3c4ccccc4oc23)c1-c1nccc[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium?
The InChIKey is UYFHOTWUXCQBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O2/c1-12-8-9-14-17(16(12)20-21-10-5-11-22(20)2)24-18-13-6-3-4-7-15(13)23-19(14)18/h3-11H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium?
1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium has a molecular weight of 315.35 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methyl-[1]benzofuro[3,2-b][1]benzofuran-1-yl)pyrimidin-1-ium is sourced from PubChem (CID 140828050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).