4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine

C21H24N3+ — CID 158344622

IUPAC4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine
SMILES[2H]C([2H])([2H])C([2H])(C)Cc1nccc(-c2ccc(-c3ccccc3C)[n+](C)c2)n1
InChIInChI=1S/C21H24N3/c1-15(2)13-21-22-12-11-19(23-21)17-9-10-20(24(4)14-17)18-8-6-5-7-16(18)3/h5-12,14-15H,13H2,1-4H3/q+1/i1D3,15D
InChIKeyAROZRCOBPMNDQF-SZWUKCIMSA-N
MW322.47 g/mol
LogP4.14
Rot. Bonds5

About 4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine

4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine (PubChem CID 158344622) has the molecular formula C21H24N3+ and a molecular weight of 322.47 g/mol. Its IUPAC name is 4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine.

Molecular Properties

Compound Name4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine
PubChem CID158344622
Molecular FormulaC21H24N3+
Molecular Weight322.47 g/mol
Exact Mass322.22
IUPAC Name4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine
SMILES[2H]C([2H])([2H])C([2H])(C)Cc1nccc(-c2ccc(-c3ccccc3C)[n+](C)c2)n1
InChIInChI=1S/C21H24N3/c1-15(2)13-21-22-12-11-19(23-21)17-9-10-20(24(4)14-17)18-8-6-5-7-16(18)3/h5-12,14-15H,13H2,1-4H3/q+1/i1D3,15D
InChIKeyAROZRCOBPMNDQF-SZWUKCIMSA-N
XLogP4.14
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.14
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

6-methyl-7-(2-methylphenyl)-4-(2-methylpropyl)-1,6-naphthyridin-6-ium
CID 123543287
2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-1,3,5-triazine
CID 58421094
5-(6-ethyl-3-pyridinyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[6-(2-methylpropyl)-3-pyridinyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(6-propan-2-yl-3-pyridinyl)pyridin-1-ium
CID 157439075
5-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 171043690
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157088758
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777883
5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 158842012
5-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-propan-2-ylphenyl)pyridin-1-ium
CID 159467188
5-(6-cyclopentyl-3-pyridinyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(6-ethyl-3-pyridinyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[6-(2-methylpropyl)-3-pyridinyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(6-propan-2-yl-3-pyridinyl)pyridin-1-ium
CID 159690276
2-cyclopentyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;2-ethyl-5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2-methylpropyl)pyrimidine;5-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-propan-2-ylpyrimidine
CID 159006689
4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine
CID 158278328
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine?
The IUPAC name of 4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine (CID 158344622) is 4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine.
What is the SMILES notation for 4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine?
The canonical SMILES for 4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine is [2H]C([2H])([2H])C([2H])(C)Cc1nccc(-c2ccc(-c3ccccc3C)[n+](C)c2)n1.
What is the InChIKey of 4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine?
The InChIKey is AROZRCOBPMNDQF-SZWUKCIMSA-N. The full InChI is InChI=1S/C21H24N3/c1-15(2)13-21-22-12-11-19(23-21)17-9-10-20(24(4)14-17)18-8-6-5-7-16(18)3/h5-12,14-15H,13H2,1-4H3/q+1/i1D3,15D.
What are the key properties of 4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine?
4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine has a molecular weight of 322.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine is sourced from PubChem (CID 158344622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).