2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile

C13H10BrN3O — CID 107723258

IUPAC2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile
SMILESCc1cc(Oc2nccc(C#N)n2)cc(C)c1Br
InChIInChI=1S/C13H10BrN3O/c1-8-5-11(6-9(2)12(8)14)18-13-16-4-3-10(7-15)17-13/h3-6H,1-2H3
InChIKeyIMBKKMPACDZGDY-UHFFFAOYSA-N
MW304.15 g/mol
LogP3.52
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile

2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile (PubChem CID 107723258) has the molecular formula C13H10BrN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile
PubChem CID107723258
Molecular FormulaC13H10BrN3O
Molecular Weight304.15 g/mol
Exact Mass303.00
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile
SMILESCc1cc(Oc2nccc(C#N)n2)cc(C)c1Br
InChIInChI=1S/C13H10BrN3O/c1-8-5-11(6-9(2)12(8)14)18-13-16-4-3-10(7-15)17-13/h3-6H,1-2H3
InChIKeyIMBKKMPACDZGDY-UHFFFAOYSA-N
XLogP3.52
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-methoxyphenoxy)pyrimidine-4-carbonitrile
CID 107546049
2-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carbonitrile
CID 107545976
2-(4-cyanophenoxy)pyrimidine-4-carbonitrile
CID 107545693
2-(2-methyl-5-propan-2-ylphenoxy)pyrimidine-4-carbonitrile
CID 107545835
2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile
CID 107552133
2-(2,5-dimethylpyrazol-3-yl)oxypyrimidine-4-carbonitrile
CID 107546006
2-ethoxypyrimidine-4-carbonitrile
CID 107545589
2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545902
2-methyl-4-pyrimidin-2-yloxybenzonitrile
CID 70098326
2-(cyclopropylmethoxy)pyrimidine-4-carbonitrile
CID 107545734
4-(4-amino-3-methylphenoxy)pyridine-2-carbonitrile
CID 55156270
2-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107545806

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile (CID 107723258) is 2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile is Cc1cc(Oc2nccc(C#N)n2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile?
The InChIKey is IMBKKMPACDZGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O/c1-8-5-11(6-9(2)12(8)14)18-13-16-4-3-10(7-15)17-13/h3-6H,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile?
2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile has a molecular weight of 304.15 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107723258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).