2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine

C13H19F4N3O — CID 80956887

IUPAC2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
SMILESCCNc1cc(OCC(F)(F)C(F)F)nc(C(C)(C)C)n1
InChIInChI=1S/C13H19F4N3O/c1-5-18-8-6-9(20-11(19-8)12(2,3)4)21-7-13(16,17)10(14)15/h6,10H,5,7H2,1-4H3,(H,18,19,20)
InChIKeyXOMBHJIIEPYQML-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.49
Rot. Bonds6

About 2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine

2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine (PubChem CID 80956887) has the molecular formula C13H19F4N3O and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
PubChem CID80956887
Molecular FormulaC13H19F4N3O
Molecular Weight309.31 g/mol
Exact Mass309.15
IUPAC Name2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
SMILESCCNc1cc(OCC(F)(F)C(F)F)nc(C(C)(C)C)n1
InChIInChI=1S/C13H19F4N3O/c1-5-18-8-6-9(20-11(19-8)12(2,3)4)21-7-13(16,17)10(14)15/h6,10H,5,7H2,1-4H3,(H,18,19,20)
InChIKeyXOMBHJIIEPYQML-UHFFFAOYSA-N
XLogP3.49
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine 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

2-tert-butyl-6-ethoxy-N-ethylpyrimidin-4-amine
CID 80965456
2-cyclopropyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
CID 80965930
N-ethyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773688
[2-tert-butyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]hydrazine
CID 80969768
N,2-diethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
CID 80942434
N-ethyl-6-prop-2-ynoxy-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773598
N-ethyl-6-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773628
(2-tert-butyl-6-ethoxypyrimidin-4-yl)hydrazine
CID 80968739
[2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]hydrazine
CID 80913891
2,6-ditert-butyl-N-ethylpyrimidin-4-amine
CID 62192687
2-tert-butyl-N-propan-2-yl-6-propoxypyrimidin-4-amine
CID 82456857
2-tert-butyl-6-(2-chlorophenoxy)-N-ethylpyrimidin-4-amine
CID 80965836

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine (CID 80956887) is 2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine is CCNc1cc(OCC(F)(F)C(F)F)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
The InChIKey is XOMBHJIIEPYQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F4N3O/c1-5-18-8-6-9(20-11(19-8)12(2,3)4)21-7-13(16,17)10(14)15/h6,10H,5,7H2,1-4H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine?
2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine has a molecular weight of 309.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine is sourced from PubChem (CID 80956887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).