4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile

C13H11BrN4 — CID 106192761

IUPAC4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile
SMILESCC(Nc1cc(Br)ncn1)c1ccc(C#N)cc1
InChIInChI=1S/C13H11BrN4/c1-9(11-4-2-10(7-15)3-5-11)18-13-6-12(14)16-8-17-13/h2-6,8-9H,1H3,(H,16,17,18)
InChIKeyHWJYGULJSBBDQI-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.28
Rot. Bonds3

About 4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile

4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile (PubChem CID 106192761) has the molecular formula C13H11BrN4 and a molecular weight of 303.16 g/mol. Its IUPAC name is 4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile
PubChem CID106192761
Molecular FormulaC13H11BrN4
Molecular Weight303.16 g/mol
Exact Mass302.02
IUPAC Name4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile
SMILESCC(Nc1cc(Br)ncn1)c1ccc(C#N)cc1
InChIInChI=1S/C13H11BrN4/c1-9(11-4-2-10(7-15)3-5-11)18-13-6-12(14)16-8-17-13/h2-6,8-9H,1H3,(H,16,17,18)
InChIKeyHWJYGULJSBBDQI-UHFFFAOYSA-N
XLogP3.28
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[(1S)-1-(4-cyanophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93318179
4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile
CID 106192818
2-[1-(4-chlorophenyl)ethylamino]pyridine-4-carbonitrile
CID 55021440
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile
CID 43126206
3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112859405
4-[1-[(6-methyl-2-pyridinyl)amino]ethyl]benzonitrile
CID 54936470
4-[1-(2-bromoanilino)ethyl]benzonitrile
CID 43194470
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
CID 107618720
6-[1-(3-cyanophenyl)ethylamino]pyridine-3-carbonitrile
CID 133333165
4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile
CID 103745818

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile (CID 106192761) is 4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile is CC(Nc1cc(Br)ncn1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile?
The InChIKey is HWJYGULJSBBDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4/c1-9(11-4-2-10(7-15)3-5-11)18-13-6-12(14)16-8-17-13/h2-6,8-9H,1H3,(H,16,17,18).
What are the key properties of 4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile?
4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile has a molecular weight of 303.16 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 106192761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).