4-tert-butyl-6-chloro-2-cyclobutylpyrimidine

C12H17ClN2 — CID 64982449

IUPAC4-tert-butyl-6-chloro-2-cyclobutylpyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(C2CCC2)n1
InChIInChI=1S/C12H17ClN2/c1-12(2,3)9-7-10(13)15-11(14-9)8-5-4-6-8/h7-8H,4-6H2,1-3H3
InChIKeyIBDDXCSHZVUOTA-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.69
Rot. Bonds1

About 4-tert-butyl-6-chloro-2-cyclobutylpyrimidine

4-tert-butyl-6-chloro-2-cyclobutylpyrimidine (PubChem CID 64982449) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-cyclobutylpyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-cyclobutylpyrimidine
PubChem CID64982449
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name4-tert-butyl-6-chloro-2-cyclobutylpyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(C2CCC2)n1
InChIInChI=1S/C12H17ClN2/c1-12(2,3)9-7-10(13)15-11(14-9)8-5-4-6-8/h7-8H,4-6H2,1-3H3
InChIKeyIBDDXCSHZVUOTA-UHFFFAOYSA-N
XLogP3.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-2-cyclobutylpyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-cyclobutylpyrimidine (CID 64982449) is 4-tert-butyl-6-chloro-2-cyclobutylpyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-cyclobutylpyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-cyclobutylpyrimidine is CC(C)(C)c1cc(Cl)nc(C2CCC2)n1.
What is the InChIKey of 4-tert-butyl-6-chloro-2-cyclobutylpyrimidine?
The InChIKey is IBDDXCSHZVUOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-12(2,3)9-7-10(13)15-11(14-9)8-5-4-6-8/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-2-cyclobutylpyrimidine?
4-tert-butyl-6-chloro-2-cyclobutylpyrimidine has a molecular weight of 224.73 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-2-cyclobutylpyrimidine is sourced from PubChem (CID 64982449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).