5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile

C18H12FN3 — CID 67457489

IUPAC5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile
SMILESCc1c(-c2ccncn2)cccc1-c1ccc(F)cc1C#N
InChIInChI=1S/C18H12FN3/c1-12-15(17-6-5-14(19)9-13(17)10-20)3-2-4-16(12)18-7-8-21-11-22-18/h2-9,11H,1H3
InChIKeyVSMRMNRJLSLJKG-UHFFFAOYSA-N
MW289.31 g/mol
LogP4.13
Rot. Bonds2

About 5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile

5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile (PubChem CID 67457489) has the molecular formula C18H12FN3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile
PubChem CID67457489
Molecular FormulaC18H12FN3
Molecular Weight289.31 g/mol
Exact Mass289.10
IUPAC Name5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile
SMILESCc1c(-c2ccncn2)cccc1-c1ccc(F)cc1C#N
InChIInChI=1S/C18H12FN3/c1-12-15(17-6-5-14(19)9-13(17)10-20)3-2-4-16(12)18-7-8-21-11-22-18/h2-9,11H,1H3
InChIKeyVSMRMNRJLSLJKG-UHFFFAOYSA-N
XLogP4.13
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile?
The IUPAC name of 5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile (CID 67457489) is 5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile is Cc1c(-c2ccncn2)cccc1-c1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile?
The InChIKey is VSMRMNRJLSLJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3/c1-12-15(17-6-5-14(19)9-13(17)10-20)3-2-4-16(12)18-7-8-21-11-22-18/h2-9,11H,1H3.
What are the key properties of 5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile?
5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile has a molecular weight of 289.31 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methyl-3-pyrimidin-4-ylphenyl)benzonitrile is sourced from PubChem (CID 67457489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).