4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine

C11H17ClN2O — CID 116779049

IUPAC4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine
SMILESCCOC(C)(CC)c1nccc(CCl)n1
InChIInChI=1S/C11H17ClN2O/c1-4-11(3,15-5-2)10-13-7-6-9(8-12)14-10/h6-7H,4-5,8H2,1-3H3
InChIKeyIJPLSDZSUKVNPZ-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.88
Rot. Bonds5

About 4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine

4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine (PubChem CID 116779049) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine
PubChem CID116779049
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine
SMILESCCOC(C)(CC)c1nccc(CCl)n1
InChIInChI=1S/C11H17ClN2O/c1-4-11(3,15-5-2)10-13-7-6-9(8-12)14-10/h6-7H,4-5,8H2,1-3H3
InChIKeyIJPLSDZSUKVNPZ-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine 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 4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine?
The IUPAC name of 4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine (CID 116779049) is 4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine is CCOC(C)(CC)c1nccc(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine?
The InChIKey is IJPLSDZSUKVNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-4-11(3,15-5-2)10-13-7-6-9(8-12)14-10/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine?
4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine has a molecular weight of 228.72 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2-ethoxybutan-2-yl)pyrimidine is sourced from PubChem (CID 116779049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).