4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine

C14H14BrFN2O — CID 113397606

IUPAC4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Br)c2ccc(F)c(C)c2)ncn1
InChIInChI=1S/C14H14BrFN2O/c1-9-5-10(3-4-13(9)16)12(15)6-11-7-14(19-2)18-8-17-11/h3-5,7-8,12H,6H2,1-2H3
InChIKeyQLSNQINLNFDKAG-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.61
Rot. Bonds4

About 4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine

4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine (PubChem CID 113397606) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine
PubChem CID113397606
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Br)c2ccc(F)c(C)c2)ncn1
InChIInChI=1S/C14H14BrFN2O/c1-9-5-10(3-4-13(9)16)12(15)6-11-7-14(19-2)18-8-17-11/h3-5,7-8,12H,6H2,1-2H3
InChIKeyQLSNQINLNFDKAG-UHFFFAOYSA-N
XLogP3.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.61
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-[2-bromo-2-(3-chloro-2-fluorophenyl)ethyl]-6-methoxypyrimidine
CID 113397616
1-(4-chloro-3-fluorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanol
CID 107995606
4-methoxy-6-(2-methylpropyl)pyrimidine
CID 146431371
4-(2-bromo-3-methoxypropyl)-6-methoxypyrimidine
CID 66320835
1-(2-fluoro-4-methoxyphenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 102883534
2-[2-bromo-2-(4-fluoro-3-methoxyphenyl)ethyl]-3-methylpyridine
CID 81284243
4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine
CID 107995691
4-(2-chloro-3-methylbutyl)-6-methoxypyrimidine
CID 66320386
1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 113397478
4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene
CID 55218629
4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine
CID 114020756
2-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63517979

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine?
The IUPAC name of 4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine (CID 113397606) is 4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine?
The canonical SMILES for 4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine is COc1cc(CC(Br)c2ccc(F)c(C)c2)ncn1.
What is the InChIKey of 4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine?
The InChIKey is QLSNQINLNFDKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-9-5-10(3-4-13(9)16)12(15)6-11-7-14(19-2)18-8-17-11/h3-5,7-8,12H,6H2,1-2H3.
What are the key properties of 4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine?
4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine has a molecular weight of 325.18 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine is sourced from PubChem (CID 113397606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).