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

C7H9ClN2O — CID 13165317

IUPAC2-(chloromethyl)-4-methoxy-6-methylpyrimidine
SMILESCOc1cc(C)nc(CCl)n1
InChIInChI=1S/C7H9ClN2O/c1-5-3-7(11-2)10-6(4-8)9-5/h3H,4H2,1-2H3
InChIKeyKTKPARIXPPJCLJ-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.53
Rot. Bonds2

About 2-(chloromethyl)-4-methoxy-6-methylpyrimidine

2-(chloromethyl)-4-methoxy-6-methylpyrimidine (PubChem CID 13165317) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methoxy-6-methylpyrimidine.

Molecular Properties

Compound Name2-(chloromethyl)-4-methoxy-6-methylpyrimidine
PubChem CID13165317
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name2-(chloromethyl)-4-methoxy-6-methylpyrimidine
SMILESCOc1cc(C)nc(CCl)n1
InChIInChI=1S/C7H9ClN2O/c1-5-3-7(11-2)10-6(4-8)9-5/h3H,4H2,1-2H3
InChIKeyKTKPARIXPPJCLJ-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 2-(chloromethyl)-4-methoxy-6-methylpyrimidine?
The IUPAC name of 2-(chloromethyl)-4-methoxy-6-methylpyrimidine (CID 13165317) is 2-(chloromethyl)-4-methoxy-6-methylpyrimidine.
What is the SMILES notation for 2-(chloromethyl)-4-methoxy-6-methylpyrimidine?
The canonical SMILES for 2-(chloromethyl)-4-methoxy-6-methylpyrimidine is COc1cc(C)nc(CCl)n1.
What is the InChIKey of 2-(chloromethyl)-4-methoxy-6-methylpyrimidine?
The InChIKey is KTKPARIXPPJCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-5-3-7(11-2)10-6(4-8)9-5/h3H,4H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4-methoxy-6-methylpyrimidine?
2-(chloromethyl)-4-methoxy-6-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 2-(chloromethyl)-4-methoxy-6-methylpyrimidine is sourced from PubChem (CID 13165317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).