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

C12H11ClN2O — CID 62746871

IUPAC4-(chloromethyl)-2-(phenoxymethyl)pyrimidine
SMILESClCc1ccnc(COc2ccccc2)n1
InChIInChI=1S/C12H11ClN2O/c13-8-10-6-7-14-12(15-10)9-16-11-4-2-1-3-5-11/h1-7H,8-9H2
InChIKeyIEKXHSRYOIUPMR-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.79
Rot. Bonds4

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

4-(chloromethyl)-2-(phenoxymethyl)pyrimidine (PubChem CID 62746871) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(phenoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-(phenoxymethyl)pyrimidine
PubChem CID62746871
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name4-(chloromethyl)-2-(phenoxymethyl)pyrimidine
SMILESClCc1ccnc(COc2ccccc2)n1
InChIInChI=1S/C12H11ClN2O/c13-8-10-6-7-14-12(15-10)9-16-11-4-2-1-3-5-11/h1-7H,8-9H2
InChIKeyIEKXHSRYOIUPMR-UHFFFAOYSA-N
XLogP2.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-6-methyl-2-(phenoxymethyl)pyrimidine
CID 62745019
2-(phenoxymethyl)pyrimidine-4-carbaldehyde
CID 62747722
[2-(phenylmethoxymethyl)pyrimidin-4-yl]methanamine
CID 131115318
[4-(chloromethyl)pyrimidin-2-yl]methanesulfinate
CID 175258340
3-[(4-aminopyrimidin-2-yl)methoxy]phenol
CID 105470749
5-(2-chloroethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 62717373
2,3,7,8-tetrakis(phenoxymethyl)phenazine
CID 15048480
6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
CID 82168815
4-chloro-2-(phenoxymethyl)quinoline
CID 134835185
4-(chloromethyl)-2-[(3,5-dimethylphenyl)methyl]pyrimidine
CID 55114251
4-(chloromethyl)pyrimidin-2-amine
CID 20557938
2,4-dibenzylpyrimidine
CID 59375877

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(phenoxymethyl)pyrimidine?
The IUPAC name of 4-(chloromethyl)-2-(phenoxymethyl)pyrimidine (CID 62746871) is 4-(chloromethyl)-2-(phenoxymethyl)pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-(phenoxymethyl)pyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-(phenoxymethyl)pyrimidine is ClCc1ccnc(COc2ccccc2)n1.
What is the InChIKey of 4-(chloromethyl)-2-(phenoxymethyl)pyrimidine?
The InChIKey is IEKXHSRYOIUPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c13-8-10-6-7-14-12(15-10)9-16-11-4-2-1-3-5-11/h1-7H,8-9H2.
What are the key properties of 4-(chloromethyl)-2-(phenoxymethyl)pyrimidine?
4-(chloromethyl)-2-(phenoxymethyl)pyrimidine has a molecular weight of 234.69 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(phenoxymethyl)pyrimidine is sourced from PubChem (CID 62746871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).