5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine

C16H19BrFN3 — CID 81274493

IUPAC5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2ccc(F)cc2C)nc(C(C)(C)C)c1Br
InChIInChI=1S/C16H19BrFN3/c1-9-8-10(18)6-7-11(9)14-20-13(16(2,3)4)12(17)15(19-5)21-14/h6-8H,1-5H3,(H,19,20,21)
InChIKeyQEHBAOGDFWVIIN-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.69
Rot. Bonds2

About 5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine

5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine (PubChem CID 81274493) has the molecular formula C16H19BrFN3 and a molecular weight of 352.25 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine
PubChem CID81274493
Molecular FormulaC16H19BrFN3
Molecular Weight352.25 g/mol
Exact Mass351.07
IUPAC Name5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2ccc(F)cc2C)nc(C(C)(C)C)c1Br
InChIInChI=1S/C16H19BrFN3/c1-9-8-10(18)6-7-11(9)14-20-13(16(2,3)4)12(17)15(19-5)21-14/h6-8H,1-5H3,(H,19,20,21)
InChIKeyQEHBAOGDFWVIIN-UHFFFAOYSA-N
XLogP4.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine (CID 81274493) is 5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine is CNc1nc(-c2ccc(F)cc2C)nc(C(C)(C)C)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine?
The InChIKey is QEHBAOGDFWVIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3/c1-9-8-10(18)6-7-11(9)14-20-13(16(2,3)4)12(17)15(19-5)21-14/h6-8H,1-5H3,(H,19,20,21).
What are the key properties of 5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine?
5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine has a molecular weight of 352.25 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(4-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 81274493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).