1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium

C23H19N2O+ — CID 140828090

IUPAC1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
SMILES[2H]C([2H])([2H])c1cnc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1
InChIInChI=1S/C23H19N2O/c1-14-12-24-23(25(3)13-14)20-15(2)16-8-4-5-9-17(16)21-18-10-6-7-11-19(18)26-22(20)21/h4-13H,1-3H3/q+1/i1D3
InChIKeyXARWWGZYTNZRKV-FIBGUPNXSA-N
MW342.44 g/mol
LogP5.24
Rot. Bonds2

About 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium

1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium (PubChem CID 140828090) has the molecular formula C23H19N2O+ and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
PubChem CID140828090
Molecular FormulaC23H19N2O+
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
SMILES[2H]C([2H])([2H])c1cnc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1
InChIInChI=1S/C23H19N2O/c1-14-12-24-23(25(3)13-14)20-15(2)16-8-4-5-9-17(16)21-18-10-6-7-11-19(18)26-22(20)21/h4-13H,1-3H3/q+1/i1D3
InChIKeyXARWWGZYTNZRKV-FIBGUPNXSA-N
XLogP5.24
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140827754
1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 158638797
1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 161248783
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 169032885
3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
CID 140791369
1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium
CID 176822597
1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium
CID 146947606
1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium
CID 176822673
3,4-dimethyl-1-(trideuteriomethyl)dibenzofuran
CID 167687599
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium
CID 159292455
1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?
The IUPAC name of 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium (CID 140828090) is 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium.
What is the SMILES notation for 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?
The canonical SMILES for 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium is [2H]C([2H])([2H])c1cnc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1.
What is the InChIKey of 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?
The InChIKey is XARWWGZYTNZRKV-FIBGUPNXSA-N. The full InChI is InChI=1S/C23H19N2O/c1-14-12-24-23(25(3)13-14)20-15(2)16-8-4-5-9-17(16)21-18-10-6-7-11-19(18)26-22(20)21/h4-13H,1-3H3/q+1/i1D3.
What are the key properties of 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium has a molecular weight of 342.44 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium is sourced from PubChem (CID 140828090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).