3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile

C11H6ClIN4 — CID 107810071

IUPAC3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncncc2I)c(Cl)c1
InChIInChI=1S/C11H6ClIN4/c12-8-3-7(4-14)1-2-10(8)17-11-9(13)5-15-6-16-11/h1-3,5-6H,(H,15,16,17)
InChIKeyARWDLZIPOHKNIW-UHFFFAOYSA-N
MW356.55 g/mol
LogP3.35
Rot. Bonds2

About 3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile

3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile (PubChem CID 107810071) has the molecular formula C11H6ClIN4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile
PubChem CID107810071
Molecular FormulaC11H6ClIN4
Molecular Weight356.55 g/mol
Exact Mass355.93
IUPAC Name3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncncc2I)c(Cl)c1
InChIInChI=1S/C11H6ClIN4/c12-8-3-7(4-14)1-2-10(8)17-11-9(13)5-15-6-16-11/h1-3,5-6H,(H,15,16,17)
InChIKeyARWDLZIPOHKNIW-UHFFFAOYSA-N
XLogP3.35
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-5-iodopyrimidin-4-amine
CID 66340125
3-chloro-4-[(6-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 53439473
N-(2,5-dichlorophenyl)-5-iodopyrimidin-4-amine
CID 66342348
3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 114003592
N-(2,3-dichlorophenyl)-5-iodopyrimidin-4-amine
CID 66341231
N-(3,5-dichloro-4-fluorophenyl)-5-iodopyrimidin-4-amine
CID 107577807
4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile
CID 107806981
4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
CID 107810649
3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107810601
3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 79917359
3-chloro-4-(3,5-dichloroanilino)benzonitrile
CID 63509890
4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 66319093

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile (CID 107810071) is 3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile is N#Cc1ccc(Nc2ncncc2I)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile?
The InChIKey is ARWDLZIPOHKNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClIN4/c12-8-3-7(4-14)1-2-10(8)17-11-9(13)5-15-6-16-11/h1-3,5-6H,(H,15,16,17).
What are the key properties of 3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile?
3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile has a molecular weight of 356.55 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 107810071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).