4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine

C17H19BrN2 — CID 116506901

IUPAC4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Br)cc(-c2ccc(C3CCC3)cc2)n1
InChIInChI=1S/C17H19BrN2/c1-11(2)17-19-15(10-16(18)20-17)14-8-6-13(7-9-14)12-4-3-5-12/h6-12H,3-5H2,1-2H3
InChIKeyWARZMZANYKMXGA-UHFFFAOYSA-N
MW331.26 g/mol
LogP5.30
Rot. Bonds3

About 4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine

4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine (PubChem CID 116506901) has the molecular formula C17H19BrN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine
PubChem CID116506901
Molecular FormulaC17H19BrN2
Molecular Weight331.26 g/mol
Exact Mass330.07
IUPAC Name4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Br)cc(-c2ccc(C3CCC3)cc2)n1
InChIInChI=1S/C17H19BrN2/c1-11(2)17-19-15(10-16(18)20-17)14-8-6-13(7-9-14)12-4-3-5-12/h6-12H,3-5H2,1-2H3
InChIKeyWARZMZANYKMXGA-UHFFFAOYSA-N
XLogP5.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.26
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine?
The IUPAC name of 4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine (CID 116506901) is 4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine is CC(C)c1nc(Br)cc(-c2ccc(C3CCC3)cc2)n1.
What is the InChIKey of 4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine?
The InChIKey is WARZMZANYKMXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2/c1-11(2)17-19-15(10-16(18)20-17)14-8-6-13(7-9-14)12-4-3-5-12/h6-12H,3-5H2,1-2H3.
What are the key properties of 4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine?
4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine has a molecular weight of 331.26 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(4-cyclobutylphenyl)-2-propan-2-ylpyrimidine is sourced from PubChem (CID 116506901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).