3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile

C11H7FN4O — CID 136623420

IUPAC3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(=O)[nH]cn2)c(F)c1
InChIInChI=1S/C11H7FN4O/c12-8-3-7(5-13)1-2-9(8)16-10-4-11(17)15-6-14-10/h1-4,6H,(H2,14,15,16,17)
InChIKeyDKKPOYMIGFWGKB-UHFFFAOYSA-N
MW230.20 g/mol
LogP1.52
Rot. Bonds2

About 3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile

3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile (PubChem CID 136623420) has the molecular formula C11H7FN4O and a molecular weight of 230.20 g/mol. Its IUPAC name is 3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile
PubChem CID136623420
Molecular FormulaC11H7FN4O
Molecular Weight230.20 g/mol
Exact Mass230.06
IUPAC Name3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(=O)[nH]cn2)c(F)c1
InChIInChI=1S/C11H7FN4O/c12-8-3-7(5-13)1-2-9(8)16-10-4-11(17)15-6-14-10/h1-4,6H,(H2,14,15,16,17)
InChIKeyDKKPOYMIGFWGKB-UHFFFAOYSA-N
XLogP1.52
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,2-dimethylhydrazinyl)-3-fluorobenzonitrile
CID 83015429
3-fluoro-4-(3-fluoro-4-methylanilino)benzonitrile
CID 43657209
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
N-(4-cyano-2-fluorophenyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103822749
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
3-fluoro-4-(3-fluoroanilino)benzonitrile
CID 43657175
3-fluoro-4-(pyridin-3-ylamino)benzonitrile
CID 43657005
4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile
CID 105368036
N-(4-cyano-2-fluorophenyl)methanesulfinamide
CID 130948795
4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile
CID 103138842
4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 81292749
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile (CID 136623420) is 3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile is N#Cc1ccc(Nc2cc(=O)[nH]cn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile?
The InChIKey is DKKPOYMIGFWGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4O/c12-8-3-7(5-13)1-2-9(8)16-10-4-11(17)15-6-14-10/h1-4,6H,(H2,14,15,16,17).
What are the key properties of 3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile?
3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile has a molecular weight of 230.20 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 136623420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).