4-(chloromethyl)-6-methoxy-5-methylpyrimidine

C7H9ClN2O — CID 73425097

IUPAC4-(chloromethyl)-6-methoxy-5-methylpyrimidine
SMILESCOc1ncnc(CCl)c1C
InChIInChI=1S/C7H9ClN2O/c1-5-6(3-8)9-4-10-7(5)11-2/h4H,3H2,1-2H3
InChIKeyJTZHFSMZOLHMRK-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.53
Rot. Bonds2

About 4-(chloromethyl)-6-methoxy-5-methylpyrimidine

4-(chloromethyl)-6-methoxy-5-methylpyrimidine (PubChem CID 73425097) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 4-(chloromethyl)-6-methoxy-5-methylpyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-6-methoxy-5-methylpyrimidine
PubChem CID73425097
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name4-(chloromethyl)-6-methoxy-5-methylpyrimidine
SMILESCOc1ncnc(CCl)c1C
InChIInChI=1S/C7H9ClN2O/c1-5-6(3-8)9-4-10-7(5)11-2/h4H,3H2,1-2H3
InChIKeyJTZHFSMZOLHMRK-UHFFFAOYSA-N
XLogP1.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.53
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-(chloromethyl)-6-methoxy-5-methylpyrimidine?
The IUPAC name of 4-(chloromethyl)-6-methoxy-5-methylpyrimidine (CID 73425097) is 4-(chloromethyl)-6-methoxy-5-methylpyrimidine.
What is the SMILES notation for 4-(chloromethyl)-6-methoxy-5-methylpyrimidine?
The canonical SMILES for 4-(chloromethyl)-6-methoxy-5-methylpyrimidine is COc1ncnc(CCl)c1C.
What is the InChIKey of 4-(chloromethyl)-6-methoxy-5-methylpyrimidine?
The InChIKey is JTZHFSMZOLHMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-5-6(3-8)9-4-10-7(5)11-2/h4H,3H2,1-2H3.
What are the key properties of 4-(chloromethyl)-6-methoxy-5-methylpyrimidine?
4-(chloromethyl)-6-methoxy-5-methylpyrimidine has a molecular weight of 172.61 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6-methoxy-5-methylpyrimidine is sourced from PubChem (CID 73425097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).