3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile

C12H9ClFN5 — CID 107810601

IUPAC3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncc(F)c(Nc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C12H9ClFN5/c1-16-12-17-6-9(14)11(19-12)18-10-3-2-7(5-15)4-8(10)13/h2-4,6H,1H3,(H2,16,17,18,19)
InChIKeyBAQLFOCQNNFCJL-UHFFFAOYSA-N
MW277.69 g/mol
LogP2.93
Rot. Bonds3

About 3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile

3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 107810601) has the molecular formula C12H9ClFN5 and a molecular weight of 277.69 g/mol. Its IUPAC name is 3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID107810601
Molecular FormulaC12H9ClFN5
Molecular Weight277.69 g/mol
Exact Mass277.05
IUPAC Name3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncc(F)c(Nc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C12H9ClFN5/c1-16-12-17-6-9(14)11(19-12)18-10-3-2-7(5-15)4-8(10)13/h2-4,6H,1H3,(H2,16,17,18,19)
InChIKeyBAQLFOCQNNFCJL-UHFFFAOYSA-N
XLogP2.93
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile (CID 107810601) is 3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile is CNc1ncc(F)c(Nc2ccc(C#N)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is BAQLFOCQNNFCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN5/c1-16-12-17-6-9(14)11(19-12)18-10-3-2-7(5-15)4-8(10)13/h2-4,6H,1H3,(H2,16,17,18,19).
What are the key properties of 3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 277.69 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 107810601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).