3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile

C13H10ClFN4 — CID 11565348

IUPAC3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(F)c1ncnc(Nc2cccc(C#N)c2)c1Cl
InChIInChI=1S/C13H10ClFN4/c1-8(15)12-11(14)13(18-7-17-12)19-10-4-2-3-9(5-10)6-16/h2-5,7-8H,1H3,(H,17,18,19)
InChIKeyVWJJOIIPFXVZTM-UHFFFAOYSA-N
MW276.70 g/mol
LogP3.78
Rot. Bonds3

About 3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile

3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 11565348) has the molecular formula C13H10ClFN4 and a molecular weight of 276.70 g/mol. Its IUPAC name is 3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID11565348
Molecular FormulaC13H10ClFN4
Molecular Weight276.70 g/mol
Exact Mass276.06
IUPAC Name3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(F)c1ncnc(Nc2cccc(C#N)c2)c1Cl
InChIInChI=1S/C13H10ClFN4/c1-8(15)12-11(14)13(18-7-17-12)19-10-4-2-3-9(5-10)6-16/h2-5,7-8H,1H3,(H,17,18,19)
InChIKeyVWJJOIIPFXVZTM-UHFFFAOYSA-N
XLogP3.78
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-6-(1-fluoroethyl)-N-phenylpyrimidin-4-amine
CID 11644513
3-[(6-fluoroquinazolin-4-yl)amino]benzonitrile
CID 46879811
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760907
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 110434481
5-chloro-N-[1-(3-chlorophenyl)ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine
CID 19104016
3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112859405
methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate
CID 114214005
3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 21010498
3-(5-chloro-2-fluoroanilino)benzonitrile
CID 102815357
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80973324
3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 80760407

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile (CID 11565348) is 3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile is CC(F)c1ncnc(Nc2cccc(C#N)c2)c1Cl.
What is the InChIKey of 3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is VWJJOIIPFXVZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4/c1-8(15)12-11(14)13(18-7-17-12)19-10-4-2-3-9(5-10)6-16/h2-5,7-8H,1H3,(H,17,18,19).
What are the key properties of 3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile?
3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 276.70 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 11565348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).