4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine

C17H27F3N2 — CID 14691551

IUPAC4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)c1nc(C(F)(F)F)nc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C17H27F3N2/c1-14(2,3)10-11(15(4,5)6)21-13(17(18,19)20)22-12(10)16(7,8)9/h1-9H3
InChIKeyMLPRIGJRJCHJOC-UHFFFAOYSA-N
MW316.41 g/mol
LogP5.39
Rot. Bonds

About 4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine

4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine (PubChem CID 14691551) has the molecular formula C17H27F3N2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine
PubChem CID14691551
Molecular FormulaC17H27F3N2
Molecular Weight316.41 g/mol
Exact Mass316.21
IUPAC Name4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)c1nc(C(F)(F)F)nc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C17H27F3N2/c1-14(2,3)10-11(15(4,5)6)21-13(17(18,19)20)22-12(10)16(7,8)9/h1-9H3
InChIKeyMLPRIGJRJCHJOC-UHFFFAOYSA-N
XLogP5.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.41
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine (CID 14691551) is 4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine is CC(C)(C)c1nc(C(F)(F)F)nc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine?
The InChIKey is MLPRIGJRJCHJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N2/c1-14(2,3)10-11(15(4,5)6)21-13(17(18,19)20)22-12(10)16(7,8)9/h1-9H3.
What are the key properties of 4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine?
4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine has a molecular weight of 316.41 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tritert-butyl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 14691551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).