2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine

C12H10BrClN2O — CID 83184509

IUPAC2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine
SMILESCc1nc(Oc2cccc(Br)c2)ncc1CCl
InChIInChI=1S/C12H10BrClN2O/c1-8-9(6-14)7-15-12(16-8)17-11-4-2-3-10(13)5-11/h2-5,7H,6H2,1H3
InChIKeyCBMRXWARPKXAGR-UHFFFAOYSA-N
MW313.58 g/mol
LogP4.08
Rot. Bonds3

About 2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine

2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine (PubChem CID 83184509) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine.

Molecular Properties

Compound Name2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine
PubChem CID83184509
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine
SMILESCc1nc(Oc2cccc(Br)c2)ncc1CCl
InChIInChI=1S/C12H10BrClN2O/c1-8-9(6-14)7-15-12(16-8)17-11-4-2-3-10(13)5-11/h2-5,7H,6H2,1H3
InChIKeyCBMRXWARPKXAGR-UHFFFAOYSA-N
XLogP4.08
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.58
LogP ≤ 54.08
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

2-(3-chloro-4-fluorophenoxy)-5-(chloromethyl)-4-methylpyrimidine
CID 83184428
[2-(6-bromonaphthalen-2-yl)oxy-4-methylpyrimidin-5-yl]methanol
CID 83179440
5-(chloromethyl)-4-methyl-2-(4-propoxyphenoxy)pyrimidine
CID 83184425
[3-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]oxyphenyl]methanol
CID 83184825
N-[[2-(3-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]-2-methylpropan-2-amine
CID 83187072
5-(chloromethyl)-2-(2,5-dichlorophenoxy)-4-methylpyrimidine
CID 83184065
5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-4-methylpyrimidine
CID 116802687
N-[[2-(3-methoxyphenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 83189135
5-(3-bromophenoxy)-2,4-dimethylpyrimidine
CID 115051397
N-[[2-(4-bromo-3-methylphenoxy)-4-methylpyrimidin-5-yl]methyl]cyclopropanamine
CID 83187374
[2-(4-bromo-2-chlorophenoxy)-4-methylpyrimidin-5-yl]methanamine
CID 83189144
5-(chloromethyl)-2-[(4-methoxyphenyl)methoxy]-4-methylpyrimidine
CID 83183815

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine?
The IUPAC name of 2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine (CID 83184509) is 2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine.
What is the SMILES notation for 2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine?
The canonical SMILES for 2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine is Cc1nc(Oc2cccc(Br)c2)ncc1CCl.
What is the InChIKey of 2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine?
The InChIKey is CBMRXWARPKXAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c1-8-9(6-14)7-15-12(16-8)17-11-4-2-3-10(13)5-11/h2-5,7H,6H2,1H3.
What are the key properties of 2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine?
2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine has a molecular weight of 313.58 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-5-(chloromethyl)-4-methylpyrimidine is sourced from PubChem (CID 83184509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).