3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile

C11H7BrN4O — CID 80863504

IUPAC3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile
SMILESN#Cc1cccc(Oc2nc(N)ncc2Br)c1
InChIInChI=1S/C11H7BrN4O/c12-9-6-15-11(14)16-10(9)17-8-3-1-2-7(4-8)5-13/h1-4,6H,(H2,14,15,16)
InChIKeyORKANYSKHZJDCH-UHFFFAOYSA-N
MW291.11 g/mol
LogP2.49
Rot. Bonds2

About 3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile

3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile (PubChem CID 80863504) has the molecular formula C11H7BrN4O and a molecular weight of 291.11 g/mol. Its IUPAC name is 3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile
PubChem CID80863504
Molecular FormulaC11H7BrN4O
Molecular Weight291.11 g/mol
Exact Mass289.98
IUPAC Name3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile
SMILESN#Cc1cccc(Oc2nc(N)ncc2Br)c1
InChIInChI=1S/C11H7BrN4O/c12-9-6-15-11(14)16-10(9)17-8-3-1-2-7(4-8)5-13/h1-4,6H,(H2,14,15,16)
InChIKeyORKANYSKHZJDCH-UHFFFAOYSA-N
XLogP2.49
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile (CID 80863504) is 3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile is N#Cc1cccc(Oc2nc(N)ncc2Br)c1.
What is the InChIKey of 3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile?
The InChIKey is ORKANYSKHZJDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4O/c12-9-6-15-11(14)16-10(9)17-8-3-1-2-7(4-8)5-13/h1-4,6H,(H2,14,15,16).
What are the key properties of 3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile?
3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile has a molecular weight of 291.11 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 80863504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).