4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine

C11H17ClN2O — CID 66327206

IUPAC4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine
SMILESCCOc1ncnc(CC(Cl)CC)c1C
InChIInChI=1S/C11H17ClN2O/c1-4-9(12)6-10-8(3)11(15-5-2)14-7-13-10/h7,9H,4-6H2,1-3H3
InChIKeyIXNWMYKFVOHJMV-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.74
Rot. Bonds5

About 4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine

4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine (PubChem CID 66327206) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine.

Molecular Properties

Compound Name4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine
PubChem CID66327206
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine
SMILESCCOc1ncnc(CC(Cl)CC)c1C
InChIInChI=1S/C11H17ClN2O/c1-4-9(12)6-10-8(3)11(15-5-2)14-7-13-10/h7,9H,4-6H2,1-3H3
InChIKeyIXNWMYKFVOHJMV-UHFFFAOYSA-N
XLogP2.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine?
The IUPAC name of 4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine (CID 66327206) is 4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine.
What is the SMILES notation for 4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine?
The canonical SMILES for 4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine is CCOc1ncnc(CC(Cl)CC)c1C.
What is the InChIKey of 4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine?
The InChIKey is IXNWMYKFVOHJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-4-9(12)6-10-8(3)11(15-5-2)14-7-13-10/h7,9H,4-6H2,1-3H3.
What are the key properties of 4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine?
4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine has a molecular weight of 228.72 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobutyl)-6-ethoxy-5-methylpyrimidine is sourced from PubChem (CID 66327206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).