3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile

C13H11FN4 — CID 104606070

IUPAC3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1ncc(F)cn1
InChIInChI=1S/C13H11FN4/c14-11-9-16-13(17-10-11)18(8-4-7-15)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,8H2
InChIKeyAYBFHMFNFYXTCL-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.67
Rot. Bonds4

About 3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile

3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile (PubChem CID 104606070) has the molecular formula C13H11FN4 and a molecular weight of 242.26 g/mol. Its IUPAC name is 3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile
PubChem CID104606070
Molecular FormulaC13H11FN4
Molecular Weight242.26 g/mol
Exact Mass242.10
IUPAC Name3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1ncc(F)cn1
InChIInChI=1S/C13H11FN4/c14-11-9-16-13(17-10-11)18(8-4-7-15)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,8H2
InChIKeyAYBFHMFNFYXTCL-UHFFFAOYSA-N
XLogP2.67
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile?
The IUPAC name of 3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile (CID 104606070) is 3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile is N#CCCN(c1ccccc1)c1ncc(F)cn1.
What is the InChIKey of 3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile?
The InChIKey is AYBFHMFNFYXTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4/c14-11-9-16-13(17-10-11)18(8-4-7-15)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,8H2.
What are the key properties of 3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile?
3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile has a molecular weight of 242.26 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile is sourced from PubChem (CID 104606070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).