1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium

C108H119N20+5 — CID 157333046

IUPAC1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
SMILESC.C.C.C.[2H]C([2H])([2H])c1nc(C)cnc1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1nc(C)nc(C([2H])([2H])[2H])c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1nccnc1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1ncnc(C([2H])([2H])[2H])c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1ncncc1-n1c(-c2ccccc2C)[n+](C)c2ccccc21
InChIInChI=1S/C22H23N4.2C21H21N4.2C20H19N4.4CH4/c1-14-10-6-7-11-18(14)22-25(5)19-12-8-9-13-20(19)26(22)21-15(2)23-17(4)24-16(21)3;1-14-9-5-6-10-17(14)21-24(4)18-11-7-8-12-19(18)25(21)20-15(2)22-13-23-16(20)3;1-14-9-5-6-10-17(14)21-24(4)18-11-7-8-12-19(18)25(21)20-16(3)23-15(2)13-22-20;1-14-8-4-5-9-16(14)20-23(3)17-10-6-7-11-18(17)24(20)19-12-21-13-22-15(19)2;1-14-8-4-5-9-16(14)20-23(3)17-10-6-7-11-18(17)24(20)19-15(2)21-12-13-22-19;;;;/h6-13H,1-5H3;2*5-13H,1-4H3;2*4-13H,1-3H3;4*1H4/q5*+1;;;;/i2*2D3,3D3;3D3;2*2D3;;;;
InChIKeyKMEVLYPGNXWNBN-QSXQZHIASA-N
MW1718.41 g/mol
LogP21.42
Rot. Bonds17

About 1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium

1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium (PubChem CID 157333046) has the molecular formula C108H119N20+5 and a molecular weight of 1718.41 g/mol. Its IUPAC name is 1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
PubChem CID157333046
Molecular FormulaC108H119N20+5
Molecular Weight1718.41 g/mol
Exact Mass1717.12
IUPAC Name1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
SMILESC.C.C.C.[2H]C([2H])([2H])c1nc(C)cnc1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1nc(C)nc(C([2H])([2H])[2H])c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1nccnc1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1ncnc(C([2H])([2H])[2H])c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1ncncc1-n1c(-c2ccccc2C)[n+](C)c2ccccc21
InChIInChI=1S/C22H23N4.2C21H21N4.2C20H19N4.4CH4/c1-14-10-6-7-11-18(14)22-25(5)19-12-8-9-13-20(19)26(22)21-15(2)23-17(4)24-16(21)3;1-14-9-5-6-10-17(14)21-24(4)18-11-7-8-12-19(18)25(21)20-15(2)22-13-23-16(20)3;1-14-9-5-6-10-17(14)21-24(4)18-11-7-8-12-19(18)25(21)20-16(3)23-15(2)13-22-20;1-14-8-4-5-9-16(14)20-23(3)17-10-6-7-11-18(17)24(20)19-12-21-13-22-15(19)2;1-14-8-4-5-9-16(14)20-23(3)17-10-6-7-11-18(17)24(20)19-15(2)21-12-13-22-19;;;;/h6-13H,1-5H3;2*5-13H,1-4H3;2*4-13H,1-3H3;4*1H4/q5*+1;;;;/i2*2D3,3D3;3D3;2*2D3;;;;
InChIKeyKMEVLYPGNXWNBN-QSXQZHIASA-N
XLogP21.42
TPSA172.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.41
LogP ≤ 521.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium with MolForge

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Related Compounds

1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
CID 157185335
1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium
CID 157092016
1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium
CID 140847283
4-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]isoquinoline;5-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]isoquinoline;8-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]isoquinoline;4-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]quinoline;5-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]quinoline
CID 159450310
2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 140847168
1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium
CID 158907673
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 158080256
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158504718
trimethyl-[3-[3-methyl-2-(2-methyl-3-pyridinyl)benzimidazol-3-ium-1-yl]-2-trimethylsilyldibenzofuran-4-yl]silane
CID 140847277
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 158080257
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
CID 158788712
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium?
The IUPAC name of 1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium (CID 157333046) is 1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium.
What is the SMILES notation for 1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium?
The canonical SMILES for 1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium is C.C.C.C.[2H]C([2H])([2H])c1nc(C)cnc1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1nc(C)nc(C([2H])([2H])[2H])c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1nccnc1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1ncnc(C([2H])([2H])[2H])c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1ncncc1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.
What is the InChIKey of 1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium?
The InChIKey is KMEVLYPGNXWNBN-QSXQZHIASA-N. The full InChI is InChI=1S/C22H23N4.2C21H21N4.2C20H19N4.4CH4/c1-14-10-6-7-11-18(14)22-25(5)19-12-8-9-13-20(19)26(22)21-15(2)23-17(4)24-16(21)3;1-14-9-5-6-10-17(14)21-24(4)18-11-7-8-12-19(18)25(21)20-15(2)22-13-23-16(20)3;1-14-9-5-6-10-17(14)21-24(4)18-11-7-8-12-19(18)25(21)20-16(3)23-15(2)13-22-20;1-14-8-4-5-9-16(14)20-23(3)17-10-6-7-11-18(17)24(20)19-12-21-13-22-15(19)2;1-14-8-4-5-9-16(14)20-23(3)17-10-6-7-11-18(17)24(20)19-15(2)21-12-13-22-19;;;;/h6-13H,1-5H3;2*5-13H,1-4H3;2*4-13H,1-3H3;4*1H4/q5*+1;;;;/i2*2D3,3D3;3D3;2*2D3;;;;.
What are the key properties of 1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium?
1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium has a molecular weight of 1718.41 g/mol, XLogP of 21.42, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium is sourced from PubChem (CID 157333046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).