4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine

C11H17ClN2 — CID 116893734

IUPAC4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine
SMILESCc1cc(C(C)(C)C)nc(CCCl)n1
InChIInChI=1S/C11H17ClN2/c1-8-7-9(11(2,3)4)14-10(13-8)5-6-12/h7H,5-6H2,1-4H3
InChIKeyGKNDTJQGVIYKDZ-UHFFFAOYSA-N
MW212.72 g/mol
LogP2.86
Rot. Bonds2

About 4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine

4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine (PubChem CID 116893734) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine
PubChem CID116893734
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine
SMILESCc1cc(C(C)(C)C)nc(CCCl)n1
InChIInChI=1S/C11H17ClN2/c1-8-7-9(11(2,3)4)14-10(13-8)5-6-12/h7H,5-6H2,1-4H3
InChIKeyGKNDTJQGVIYKDZ-UHFFFAOYSA-N
XLogP2.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine?
The IUPAC name of 4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine (CID 116893734) is 4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine.
What is the SMILES notation for 4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine?
The canonical SMILES for 4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine is Cc1cc(C(C)(C)C)nc(CCCl)n1.
What is the InChIKey of 4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine?
The InChIKey is GKNDTJQGVIYKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-8-7-9(11(2,3)4)14-10(13-8)5-6-12/h7H,5-6H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine?
4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine has a molecular weight of 212.72 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-chloroethyl)-6-methylpyrimidine is sourced from PubChem (CID 116893734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).