5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium

C16H21N2+ — CID 172534817

IUPAC5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium
SMILESCc1ccccc1-c1ncc(C(C)(C)C)c[n+]1C
InChIInChI=1S/C16H21N2/c1-12-8-6-7-9-14(12)15-17-10-13(11-18(15)5)16(2,3)4/h6-11H,1-5H3/q+1
InChIKeyQZEFHMICAMAVDP-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.18
Rot. Bonds1

About 5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium

5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium (PubChem CID 172534817) has the molecular formula C16H21N2+ and a molecular weight of 241.36 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium
PubChem CID172534817
Molecular FormulaC16H21N2+
Molecular Weight241.36 g/mol
Exact Mass241.17
IUPAC Name5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium
SMILESCc1ccccc1-c1ncc(C(C)(C)C)c[n+]1C
InChIInChI=1S/C16H21N2/c1-12-8-6-7-9-14(12)15-17-10-13(11-18(15)5)16(2,3)4/h6-11H,1-5H3/q+1
InChIKeyQZEFHMICAMAVDP-UHFFFAOYSA-N
XLogP3.18
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(2-methylphenyl)quinazolin-3-ium
CID 123266247
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
1-methyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 153461108
3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium
CID 158471309
2-methyl-1-(2-methylphenyl)-4-phenylisoquinolin-2-ium
CID 153369780
4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 159935272
5-(2-methylphenyl)pyrimidin-2-amine
CID 11309934
1-methyl-4-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164777910
6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 153466881
4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
CID 164727662
5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium?
The IUPAC name of 5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium (CID 172534817) is 5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium.
What is the SMILES notation for 5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium?
The canonical SMILES for 5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium is Cc1ccccc1-c1ncc(C(C)(C)C)c[n+]1C.
What is the InChIKey of 5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium?
The InChIKey is QZEFHMICAMAVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2/c1-12-8-6-7-9-14(12)15-17-10-13(11-18(15)5)16(2,3)4/h6-11H,1-5H3/q+1.
What are the key properties of 5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium?
5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium has a molecular weight of 241.36 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium is sourced from PubChem (CID 172534817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).