3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile

C11H8FN5 — CID 80760407

IUPAC3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc(N)ncc2F)c1
InChIInChI=1S/C11H8FN5/c12-9-6-15-11(14)17-10(9)16-8-3-1-2-7(4-8)5-13/h1-4,6H,(H3,14,15,16,17)
InChIKeyWXTYMAMLURICEO-UHFFFAOYSA-N
MW229.22 g/mol
LogP1.81
Rot. Bonds2

About 3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile

3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile (PubChem CID 80760407) has the molecular formula C11H8FN5 and a molecular weight of 229.22 g/mol. Its IUPAC name is 3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile
PubChem CID80760407
Molecular FormulaC11H8FN5
Molecular Weight229.22 g/mol
Exact Mass229.08
IUPAC Name3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc(N)ncc2F)c1
InChIInChI=1S/C11H8FN5/c12-9-6-15-11(14)17-10(9)16-8-3-1-2-7(4-8)5-13/h1-4,6H,(H3,14,15,16,17)
InChIKeyWXTYMAMLURICEO-UHFFFAOYSA-N
XLogP1.81
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80760475
4-N-(3-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 80761188
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760830
4-N-(3-ethylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 80762166
5-fluoro-4-N-[3-(methoxymethyl)phenyl]pyrimidine-2,4-diamine
CID 80802102
5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80824688
5-fluoro-4-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 80759997
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 66939183
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
CID 80734947
3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile
CID 82570284
3-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644811

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile (CID 80760407) is 3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile is N#Cc1cccc(Nc2nc(N)ncc2F)c1.
What is the InChIKey of 3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile?
The InChIKey is WXTYMAMLURICEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN5/c12-9-6-15-11(14)17-10(9)16-8-3-1-2-7(4-8)5-13/h1-4,6H,(H3,14,15,16,17).
What are the key properties of 3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile?
3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile has a molecular weight of 229.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80760407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).