5-(chloromethyl)-4-propylpyrimidine

C8H11ClN2 — CID 130483129

IUPAC5-(chloromethyl)-4-propylpyrimidine
SMILESCCCc1ncncc1CCl
InChIInChI=1S/C8H11ClN2/c1-2-3-8-7(4-9)5-10-6-11-8/h5-6H,2-4H2,1H3
InChIKeySZNOICLJDRIUFK-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.17
Rot. Bonds3

About 5-(chloromethyl)-4-propylpyrimidine

5-(chloromethyl)-4-propylpyrimidine (PubChem CID 130483129) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 5-(chloromethyl)-4-propylpyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-propylpyrimidine
PubChem CID130483129
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name5-(chloromethyl)-4-propylpyrimidine
SMILESCCCc1ncncc1CCl
InChIInChI=1S/C8H11ClN2/c1-2-3-8-7(4-9)5-10-6-11-8/h5-6H,2-4H2,1H3
InChIKeySZNOICLJDRIUFK-UHFFFAOYSA-N
XLogP2.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.17
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 5-(chloromethyl)-4-propylpyrimidine?
The IUPAC name of 5-(chloromethyl)-4-propylpyrimidine (CID 130483129) is 5-(chloromethyl)-4-propylpyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-propylpyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-propylpyrimidine is CCCc1ncncc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-propylpyrimidine?
The InChIKey is SZNOICLJDRIUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2/c1-2-3-8-7(4-9)5-10-6-11-8/h5-6H,2-4H2,1H3.
What are the key properties of 5-(chloromethyl)-4-propylpyrimidine?
5-(chloromethyl)-4-propylpyrimidine has a molecular weight of 170.64 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-propylpyrimidine is sourced from PubChem (CID 130483129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).