4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine

C12H17ClN2O — CID 114470129

IUPAC4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine
SMILESC=C(C)CCOc1ncnc(Cl)c1CCC
InChIInChI=1S/C12H17ClN2O/c1-4-5-10-11(13)14-8-15-12(10)16-7-6-9(2)3/h8H,2,4-7H2,1,3H3
InChIKeyJJTFSZFGZPGGIY-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.43
Rot. Bonds6

About 4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine

4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine (PubChem CID 114470129) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine
PubChem CID114470129
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine
SMILESC=C(C)CCOc1ncnc(Cl)c1CCC
InChIInChI=1S/C12H17ClN2O/c1-4-5-10-11(13)14-8-15-12(10)16-7-6-9(2)3/h8H,2,4-7H2,1,3H3
InChIKeyJJTFSZFGZPGGIY-UHFFFAOYSA-N
XLogP3.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine 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-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine?
The IUPAC name of 4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine (CID 114470129) is 4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine.
What is the SMILES notation for 4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine?
The canonical SMILES for 4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine is C=C(C)CCOc1ncnc(Cl)c1CCC.
What is the InChIKey of 4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine?
The InChIKey is JJTFSZFGZPGGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-4-5-10-11(13)14-8-15-12(10)16-7-6-9(2)3/h8H,2,4-7H2,1,3H3.
What are the key properties of 4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine?
4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine has a molecular weight of 240.73 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-methylbut-3-enoxy)-5-propylpyrimidine is sourced from PubChem (CID 114470129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).