4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile

C18H13FN4 — CID 10518596

IUPAC4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2F)c2cncnc2)cc1
InChIInChI=1S/C18H13FN4/c19-18-4-2-1-3-15(18)12-23(17-10-21-13-22-11-17)16-7-5-14(9-20)6-8-16/h1-8,10-11,13H,12H2
InChIKeyPLJXPUXRFZFTNU-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.83
Rot. Bonds4

About 4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile

4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile (PubChem CID 10518596) has the molecular formula C18H13FN4 and a molecular weight of 304.33 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
PubChem CID10518596
Molecular FormulaC18H13FN4
Molecular Weight304.33 g/mol
Exact Mass304.11
IUPAC Name4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2F)c2cncnc2)cc1
InChIInChI=1S/C18H13FN4/c19-18-4-2-1-3-15(18)12-23(17-10-21-13-22-11-17)16-7-5-14(9-20)6-8-16/h1-8,10-11,13H,12H2
InChIKeyPLJXPUXRFZFTNU-UHFFFAOYSA-N
XLogP3.83
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]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 4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The IUPAC name of 4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile (CID 10518596) is 4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The canonical SMILES for 4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile is N#Cc1ccc(N(Cc2ccccc2F)c2cncnc2)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The InChIKey is PLJXPUXRFZFTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4/c19-18-4-2-1-3-15(18)12-23(17-10-21-13-22-11-17)16-7-5-14(9-20)6-8-16/h1-8,10-11,13H,12H2.
What are the key properties of 4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile has a molecular weight of 304.33 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile is sourced from PubChem (CID 10518596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).