2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride

C23H42FN3O — CID 161052274

IUPAC2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride
SMILESC#Cc1nccc(OC)n1.CCCC[N+](CCCC)(CCCC)CCCC.[F-]
InChIInChI=1S/C16H36N.C7H6N2O.FH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-6-8-5-4-7(9-6)10-2;/h5-16H2,1-4H3;1,4-5H,2H3;1H/q+1;;/p-1
InChIKeyUCHHEIQGLBTGSD-UHFFFAOYSA-M
MW395.61 g/mol
LogP2.47
Rot. Bonds13

About 2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride

2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride (PubChem CID 161052274) has the molecular formula C23H42FN3O and a molecular weight of 395.61 g/mol. Its IUPAC name is 2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride.

Molecular Properties

Compound Name2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride
PubChem CID161052274
Molecular FormulaC23H42FN3O
Molecular Weight395.61 g/mol
Exact Mass395.33
IUPAC Name2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride
SMILESC#Cc1nccc(OC)n1.CCCC[N+](CCCC)(CCCC)CCCC.[F-]
InChIInChI=1S/C16H36N.C7H6N2O.FH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-6-8-5-4-7(9-6)10-2;/h5-16H2,1-4H3;1,4-5H,2H3;1H/q+1;;/p-1
InChIKeyUCHHEIQGLBTGSD-UHFFFAOYSA-M
XLogP2.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide
CID 91641350
N-butyl-N-ethyl-4-methoxypyrimidin-2-amine
CID 78818754
4-methoxy-2-propoxypyrimidine
CID 173471220
N-ethyl-4-methoxypyrimidin-2-amine
CID 20510275
N-but-3-ynyl-4-methoxypyrimidin-2-amine
CID 112690842
tributyl(3-trimethoxysilylpropyl)azanium chloride
CID 15001028
2-ethoxy-4-methoxypyrimidine
CID 119088608
2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine
CID 122242291
2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid
CID 79274156
N-(2-bromoethyl)-N-butyl-4-methoxypyrimidin-2-amine
CID 80668756
iron;tetrabutylazanium;chloride
CID 157427266
hydron;tetrabutylazanium;diiodide
CID 173281455

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride?
The IUPAC name of 2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride (CID 161052274) is 2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride.
What is the SMILES notation for 2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride?
The canonical SMILES for 2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride is C#Cc1nccc(OC)n1.CCCC[N+](CCCC)(CCCC)CCCC.[F-].
What is the InChIKey of 2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride?
The InChIKey is UCHHEIQGLBTGSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C7H6N2O.FH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-6-8-5-4-7(9-6)10-2;/h5-16H2,1-4H3;1,4-5H,2H3;1H/q+1;;/p-1.
What are the key properties of 2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride?
2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride has a molecular weight of 395.61 g/mol, XLogP of 2.47, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-methoxypyrimidine;tetrabutylazanium;fluoride is sourced from PubChem (CID 161052274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).