4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine

C13H13ClN2O — CID 62745019

IUPAC4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine
SMILESCc1cc(CCl)nc(COc2ccccc2)n1
InChIInChI=1S/C13H13ClN2O/c1-10-7-11(8-14)16-13(15-10)9-17-12-5-3-2-4-6-12/h2-7H,8-9H2,1H3
InChIKeyCVKFRWTUBCIMFU-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.10
Rot. Bonds4

About 4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine

4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine (PubChem CID 62745019) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine
PubChem CID62745019
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine
SMILESCc1cc(CCl)nc(COc2ccccc2)n1
InChIInChI=1S/C13H13ClN2O/c1-10-7-11(8-14)16-13(15-10)9-17-12-5-3-2-4-6-12/h2-7H,8-9H2,1H3
InChIKeyCVKFRWTUBCIMFU-UHFFFAOYSA-N
XLogP3.10
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.10
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-methyl-2-(phenoxymethyl)pyrimidine?
The IUPAC name of 4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine (CID 62745019) is 4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine?
The canonical SMILES for 4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine is Cc1cc(CCl)nc(COc2ccccc2)n1.
What is the InChIKey of 4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine?
The InChIKey is CVKFRWTUBCIMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-10-7-11(8-14)16-13(15-10)9-17-12-5-3-2-4-6-12/h2-7H,8-9H2,1H3.
What are the key properties of 4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine?
4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine has a molecular weight of 248.71 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine is sourced from PubChem (CID 62745019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).