4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile

C12H9FN4 — CID 104606073

IUPAC4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ncc(F)cn1
InChIInChI=1S/C12H9FN4/c1-17(12-15-7-10(13)8-16-12)11-4-2-9(6-14)3-5-11/h2-5,7-8H,1H3
InChIKeyAHYYRFPQHUZQKD-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.26
Rot. Bonds2

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

4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile (PubChem CID 104606073) has the molecular formula C12H9FN4 and a molecular weight of 228.23 g/mol. Its IUPAC name is 4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile
PubChem CID104606073
Molecular FormulaC12H9FN4
Molecular Weight228.23 g/mol
Exact Mass228.08
IUPAC Name4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ncc(F)cn1
InChIInChI=1S/C12H9FN4/c1-17(12-15-7-10(13)8-16-12)11-4-2-9(6-14)3-5-11/h2-5,7-8H,1H3
InChIKeyAHYYRFPQHUZQKD-UHFFFAOYSA-N
XLogP2.26
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile?
The IUPAC name of 4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile (CID 104606073) is 4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile.
What is the SMILES notation for 4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile?
The canonical SMILES for 4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile is CN(c1ccc(C#N)cc1)c1ncc(F)cn1.
What is the InChIKey of 4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile?
The InChIKey is AHYYRFPQHUZQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4/c1-17(12-15-7-10(13)8-16-12)11-4-2-9(6-14)3-5-11/h2-5,7-8H,1H3.
What are the key properties of 4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile?
4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile has a molecular weight of 228.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile is sourced from PubChem (CID 104606073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).