5-(chloromethyl)-4-methyl-2-propoxypyrimidine

C9H13ClN2O — CID 83183896

IUPAC5-(chloromethyl)-4-methyl-2-propoxypyrimidine
SMILESCCCOc1ncc(CCl)c(C)n1
InChIInChI=1S/C9H13ClN2O/c1-3-4-13-9-11-6-8(5-10)7(2)12-9/h6H,3-5H2,1-2H3
InChIKeyVNLBYJSPROSIJS-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.31
Rot. Bonds4

About 5-(chloromethyl)-4-methyl-2-propoxypyrimidine

5-(chloromethyl)-4-methyl-2-propoxypyrimidine (PubChem CID 83183896) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methyl-2-propoxypyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-methyl-2-propoxypyrimidine
PubChem CID83183896
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name5-(chloromethyl)-4-methyl-2-propoxypyrimidine
SMILESCCCOc1ncc(CCl)c(C)n1
InChIInChI=1S/C9H13ClN2O/c1-3-4-13-9-11-6-8(5-10)7(2)12-9/h6H,3-5H2,1-2H3
InChIKeyVNLBYJSPROSIJS-UHFFFAOYSA-N
XLogP2.31
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-4-methyl-2-propoxypyrimidine 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 5-(chloromethyl)-4-methyl-2-propoxypyrimidine?
The IUPAC name of 5-(chloromethyl)-4-methyl-2-propoxypyrimidine (CID 83183896) is 5-(chloromethyl)-4-methyl-2-propoxypyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-methyl-2-propoxypyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-methyl-2-propoxypyrimidine is CCCOc1ncc(CCl)c(C)n1.
What is the InChIKey of 5-(chloromethyl)-4-methyl-2-propoxypyrimidine?
The InChIKey is VNLBYJSPROSIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-3-4-13-9-11-6-8(5-10)7(2)12-9/h6H,3-5H2,1-2H3.
What are the key properties of 5-(chloromethyl)-4-methyl-2-propoxypyrimidine?
5-(chloromethyl)-4-methyl-2-propoxypyrimidine has a molecular weight of 200.67 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-methyl-2-propoxypyrimidine is sourced from PubChem (CID 83183896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).