1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium

C20H21N2+ — CID 176617876

IUPAC1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)n1
InChIInChI=1S/C20H21N2/c1-14-12-15(2)19(20-21-16(3)10-11-22(20)4)13-18(14)17-8-6-5-7-9-17/h5-13H,1-4H3/q+1/i1D3,3D3
InChIKeyLZUBSFDUYMWPLM-WTJPRRJNSA-N
MW295.44 g/mol
LogP4.17
Rot. Bonds4

About 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium

1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium (PubChem CID 176617876) has the molecular formula C20H21N2+ and a molecular weight of 295.44 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium
PubChem CID176617876
Molecular FormulaC20H21N2+
Molecular Weight295.44 g/mol
Exact Mass295.21
IUPAC Name1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)n1
InChIInChI=1S/C20H21N2/c1-14-12-15(2)19(20-21-16(3)10-11-22(20)4)13-18(14)17-8-6-5-7-9-17/h5-13H,1-4H3/q+1/i1D3,3D3
InChIKeyLZUBSFDUYMWPLM-WTJPRRJNSA-N
XLogP4.17
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium
CID 172534851
3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium
CID 172534879
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920657
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium
CID 176865281
[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163545923
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920752
2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium
CID 172534733
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
5-(2-deuteriopropan-2-yl)-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridine
CID 166503371
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium
CID 177095977
4,6-dimethyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-4,6-dimethyl-11-(trideuteriomethyl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 159153755

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium (CID 176617876) is 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium is [2H]C([2H])([2H])c1cc[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)n1.
What is the InChIKey of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium?
The InChIKey is LZUBSFDUYMWPLM-WTJPRRJNSA-N. The full InChI is InChI=1S/C20H21N2/c1-14-12-15(2)19(20-21-16(3)10-11-22(20)4)13-18(14)17-8-6-5-7-9-17/h5-13H,1-4H3/q+1/i1D3,3D3.
What are the key properties of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium?
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium has a molecular weight of 295.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium is sourced from PubChem (CID 176617876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).