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

C24H29N2+ — CID 172534851

IUPAC4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2nc(C(C)(C)C)c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C24H29N2/c1-16-13-17(2)21(14-20(16)19-11-9-8-10-12-19)23-25-22(24(4,5)6)18(3)15-26(23)7/h8-15H,1-7H3/q+1/i1D3,3D3
InChIKeyDLCFWKKKZBLSNC-WTJPRRJNSA-N
MW351.55 g/mol
LogP5.46
Rot. Bonds4

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

4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium (PubChem CID 172534851) has the molecular formula C24H29N2+ and a molecular weight of 351.55 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium
PubChem CID172534851
Molecular FormulaC24H29N2+
Molecular Weight351.55 g/mol
Exact Mass351.27
IUPAC Name4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2nc(C(C)(C)C)c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C24H29N2/c1-16-13-17(2)21(14-20(16)19-11-9-8-10-12-19)23-25-22(24(4,5)6)18(3)15-26(23)7/h8-15H,1-7H3/q+1/i1D3,3D3
InChIKeyDLCFWKKKZBLSNC-WTJPRRJNSA-N
XLogP5.46
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.55
LogP ≤ 55.46
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

1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium
CID 176617876
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
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
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163545923
4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium
CID 155629307
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920752
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920657
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
5-(2-deuteriopropan-2-yl)-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridine
CID 166503371
5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium
CID 176865281

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium?
The IUPAC name of 4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium (CID 172534851) is 4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium.
What is the SMILES notation for 4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium?
The canonical SMILES for 4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2nc(C(C)(C)C)c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1.
What is the InChIKey of 4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium?
The InChIKey is DLCFWKKKZBLSNC-WTJPRRJNSA-N. The full InChI is InChI=1S/C24H29N2/c1-16-13-17(2)21(14-20(16)19-11-9-8-10-12-19)23-25-22(24(4,5)6)18(3)15-26(23)7/h8-15H,1-7H3/q+1/i1D3,3D3.
What are the key properties of 4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium?
4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium has a molecular weight of 351.55 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium is sourced from PubChem (CID 172534851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).