2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile

C11H7BrClN5 — CID 80841595

IUPAC2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1nc(N)ncc1Br
InChIInChI=1S/C11H7BrClN5/c12-8-5-16-11(15)18-10(8)17-9-3-7(13)2-1-6(9)4-14/h1-3,5H,(H3,15,16,17,18)
InChIKeySZUQHUWJOGWEMF-UHFFFAOYSA-N
MW324.57 g/mol
LogP3.09
Rot. Bonds2

About 2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile

2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile (PubChem CID 80841595) has the molecular formula C11H7BrClN5 and a molecular weight of 324.57 g/mol. Its IUPAC name is 2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile
PubChem CID80841595
Molecular FormulaC11H7BrClN5
Molecular Weight324.57 g/mol
Exact Mass322.96
IUPAC Name2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1nc(N)ncc1Br
InChIInChI=1S/C11H7BrClN5/c12-8-5-16-11(15)18-10(8)17-9-3-7(13)2-1-6(9)4-14/h1-3,5H,(H3,15,16,17,18)
InChIKeySZUQHUWJOGWEMF-UHFFFAOYSA-N
XLogP3.09
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-amino-5-bromopyrimidin-4-yl)amino]-3-bromobenzonitrile
CID 107795143
2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 79918602
5-amino-6-(5-chloro-2-cyanoanilino)pyridine-3-carbonitrile
CID 103468593
2-[(3-amino-6-chloro-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 115474241
4-bromo-2-[(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 114002825
2-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 114049863
2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile
CID 64914992
2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80840403
2-[(6-aminopyrazin-2-yl)amino]-4-chlorobenzonitrile
CID 80647352
4-chloro-2-[(6-hydrazinylpyrazin-2-yl)amino]benzonitrile
CID 80915904
2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile
CID 116796971
2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile
CID 116736023

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The IUPAC name of 2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile (CID 80841595) is 2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1Nc1nc(N)ncc1Br.
What is the InChIKey of 2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The InChIKey is SZUQHUWJOGWEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN5/c12-8-5-16-11(15)18-10(8)17-9-3-7(13)2-1-6(9)4-14/h1-3,5H,(H3,15,16,17,18).
What are the key properties of 2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile has a molecular weight of 324.57 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 80841595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).