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

C12H8BrN3O — CID 112755249

IUPAC4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(Oc2cccc(Br)c2)n1
InChIInChI=1S/C12H8BrN3O/c1-8-15-7-9(6-14)12(16-8)17-11-4-2-3-10(13)5-11/h2-5,7H,1H3
InChIKeyVJYISQXORJJQDP-UHFFFAOYSA-N
MW290.12 g/mol
LogP3.21
Rot. Bonds2

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

4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile (PubChem CID 112755249) has the molecular formula C12H8BrN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile
PubChem CID112755249
Molecular FormulaC12H8BrN3O
Molecular Weight290.12 g/mol
Exact Mass288.99
IUPAC Name4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(Oc2cccc(Br)c2)n1
InChIInChI=1S/C12H8BrN3O/c1-8-15-7-9(6-14)12(16-8)17-11-4-2-3-10(13)5-11/h2-5,7H,1H3
InChIKeyVJYISQXORJJQDP-UHFFFAOYSA-N
XLogP3.21
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenoxy)-3-chloropyridine-4-carbonitrile
CID 107058844
5-(3-bromophenoxy)-2,4-dimethylpyrimidine
CID 115051397
4-(2-fluoro-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile
CID 112755295
4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile
CID 112755953
2-(3-bromophenoxy)-4-methylbenzonitrile
CID 63511715
2-(3-bromophenoxy)benzonitrile
CID 28602353
3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile
CID 80863504
5-bromo-2-(3-bromophenoxy)pyridin-3-amine
CID 61228290
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile
CID 104507270
[6-(3-bromophenoxy)-5-methyl-3-pyridinyl]methanamine
CID 80633368
2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile
CID 130541170
4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile
CID 12677182

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile (CID 112755249) is 4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile is Cc1ncc(C#N)c(Oc2cccc(Br)c2)n1.
What is the InChIKey of 4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile?
The InChIKey is VJYISQXORJJQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O/c1-8-15-7-9(6-14)12(16-8)17-11-4-2-3-10(13)5-11/h2-5,7H,1H3.
What are the key properties of 4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile?
4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile has a molecular weight of 290.12 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 112755249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).