3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile

C16H8ClFN4 — CID 86763358

IUPAC3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIInChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
InChIKeyFQAXDSVNYVVQSE-UHFFFAOYSA-N
MW310.72 g/mol
LogP3.87
Rot. Bonds2

About 3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile

3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile (PubChem CID 86763358) has the molecular formula C16H8ClFN4 and a molecular weight of 310.72 g/mol. Its IUPAC name is 3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile
PubChem CID86763358
Molecular FormulaC16H8ClFN4
Molecular Weight310.72 g/mol
Exact Mass310.04
IUPAC Name3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIInChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
InChIKeyFQAXDSVNYVVQSE-UHFFFAOYSA-N
XLogP3.87
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile (CID 86763358) is 3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile is N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1.
What is the InChIKey of 3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is FQAXDSVNYVVQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H.
What are the key properties of 3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 310.72 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 86763358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).