2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine

C13H16N3+ — CID 146036149

IUPAC2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine
SMILESCC(C)(C)c1cc[n+](-c2ncccn2)cc1
InChIInChI=1S/C13H16N3/c1-13(2,3)11-5-9-16(10-6-11)12-14-7-4-8-15-12/h4-10H,1-3H3/q+1
InChIKeyOXFBIASDCSAVOI-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.05
Rot. Bonds1

About 2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine

2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine (PubChem CID 146036149) has the molecular formula C13H16N3+ and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine.

Molecular Properties

Compound Name2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine
PubChem CID146036149
Molecular FormulaC13H16N3+
Molecular Weight214.29 g/mol
Exact Mass214.13
IUPAC Name2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine
SMILESCC(C)(C)c1cc[n+](-c2ncccn2)cc1
InChIInChI=1S/C13H16N3/c1-13(2,3)11-5-9-16(10-6-11)12-14-7-4-8-15-12/h4-10H,1-3H3/q+1
InChIKeyOXFBIASDCSAVOI-UHFFFAOYSA-N
XLogP2.05
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.05
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

tetrakis(4-tert-butylpyridine);bis(molybdenum(2+));tetrachloride
CID 139134561
tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine
CID 159945817
4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide
CID 3310322
bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane
CID 158321233
2-[5-tert-butyl-2-(4-tert-butyl-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 155908951
N,N-bis(4-tert-butylphenyl)pyridin-2-amine
CID 170994719
CID 171375456
CID 171375456
lithium;2-tert-butylpyrimidine;bromide
CID 160712355
2-(3-tert-butyl-2-pyridinyl)propan-2-ol
CID 166568505
N-[(4-tert-butylphenyl)methyl]pyridin-2-amine
CID 2228895
N-(4-tert-butylphenyl)-N-methylpyridin-2-amine
CID 91397569
4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
CID 53320732

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine?
The IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine (CID 146036149) is 2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine.
What is the SMILES notation for 2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine?
The canonical SMILES for 2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine is CC(C)(C)c1cc[n+](-c2ncccn2)cc1.
What is the InChIKey of 2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine?
The InChIKey is OXFBIASDCSAVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3/c1-13(2,3)11-5-9-16(10-6-11)12-14-7-4-8-15-12/h4-10H,1-3H3/q+1.
What are the key properties of 2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine?
2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine has a molecular weight of 214.29 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpyridin-1-ium-1-yl)pyrimidine is sourced from PubChem (CID 146036149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).