4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine

C13H13ClN2O — CID 55114193

IUPAC4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine
SMILESCOc1cccc(-c2nc(C)cc(CCl)n2)c1
InChIInChI=1S/C13H13ClN2O/c1-9-6-11(8-14)16-13(15-9)10-4-3-5-12(7-10)17-2/h3-7H,8H2,1-2H3
InChIKeyAQXWZYAWKAJZKI-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.20
Rot. Bonds3

About 4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine

4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine (PubChem CID 55114193) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine
PubChem CID55114193
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine
SMILESCOc1cccc(-c2nc(C)cc(CCl)n2)c1
InChIInChI=1S/C13H13ClN2O/c1-9-6-11(8-14)16-13(15-9)10-4-3-5-12(7-10)17-2/h3-7H,8H2,1-2H3
InChIKeyAQXWZYAWKAJZKI-UHFFFAOYSA-N
XLogP3.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.20
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)-2-(3-methoxyphenyl)-6-methylpyrimidine?
The IUPAC name of 4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine (CID 55114193) is 4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine is COc1cccc(-c2nc(C)cc(CCl)n2)c1.
What is the InChIKey of 4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine?
The InChIKey is AQXWZYAWKAJZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-6-11(8-14)16-13(15-9)10-4-3-5-12(7-10)17-2/h3-7H,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine?
4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine has a molecular weight of 248.71 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine is sourced from PubChem (CID 55114193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).