2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine

C13H12BrClN2O — CID 114220097

IUPAC2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine
SMILESCc1cc(CCl)nc(OCc2cccc(Br)c2)n1
InChIInChI=1S/C13H12BrClN2O/c1-9-5-12(7-15)17-13(16-9)18-8-10-3-2-4-11(14)6-10/h2-6H,7-8H2,1H3
InChIKeyLTIAOJLNEHFHQI-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.87
Rot. Bonds4

About 2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine

2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine (PubChem CID 114220097) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine
PubChem CID114220097
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine
SMILESCc1cc(CCl)nc(OCc2cccc(Br)c2)n1
InChIInChI=1S/C13H12BrClN2O/c1-9-5-12(7-15)17-13(16-9)18-8-10-3-2-4-11(14)6-10/h2-6H,7-8H2,1H3
InChIKeyLTIAOJLNEHFHQI-UHFFFAOYSA-N
XLogP3.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.87
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

6-[(3-bromophenyl)methoxy]-3-(chloromethyl)-2-methylpyridine
CID 82831791
4-[(3-bromophenyl)methoxy]-N-ethyl-6-methylpyrimidin-2-amine
CID 82826004
2-[(3-bromophenyl)methoxy]-3-chloro-5,6-dimethylpyrazine
CID 82824481
[3-[(3-bromophenyl)methoxy]-6-methyl-2-pyridinyl]methanol
CID 79158554
N-[[3-[(3-bromophenyl)methoxy]-6-methyl-2-pyridinyl]methyl]ethanamine
CID 79151447
[2-[(3-bromophenyl)methoxy]-4-methyl-3-pyridinyl]methanamine
CID 82827715
1-bromo-3-[(4-chlorophenoxy)methyl]benzene
CID 60643956
2-bromo-6-[(3-bromophenyl)methoxy]naphthalene
CID 7786828
1-bromo-3-(3-chloropropoxymethyl)benzene
CID 82828412
[6-[(3-bromophenyl)methoxy]-2-methyl-3-pyridinyl]methanol
CID 82832022
1-[(3-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline
CID 106769651
[4-[(3-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methanamine
CID 60889253

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine?
The IUPAC name of 2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine (CID 114220097) is 2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine.
What is the SMILES notation for 2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine?
The canonical SMILES for 2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine is Cc1cc(CCl)nc(OCc2cccc(Br)c2)n1.
What is the InChIKey of 2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine?
The InChIKey is LTIAOJLNEHFHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-9-5-12(7-15)17-13(16-9)18-8-10-3-2-4-11(14)6-10/h2-6H,7-8H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine?
2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine has a molecular weight of 327.61 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methoxy]-4-(chloromethyl)-6-methylpyrimidine is sourced from PubChem (CID 114220097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).