3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile

C19H16N4O — CID 135925087

IUPAC3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccnc(Nc3cccc(C#N)c3)n2)cc(C)c1O
InChIInChI=1S/C19H16N4O/c1-12-8-15(9-13(2)18(12)24)17-6-7-21-19(23-17)22-16-5-3-4-14(10-16)11-20/h3-10,24H,1-2H3,(H,21,22,23)
InChIKeyVZKXOFJJRFDWLJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.08
Rot. Bonds3

About 3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile

3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 135925087) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID135925087
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccnc(Nc3cccc(C#N)c3)n2)cc(C)c1O
InChIInChI=1S/C19H16N4O/c1-12-8-15(9-13(2)18(12)24)17-6-7-21-19(23-17)22-16-5-3-4-14(10-16)11-20/h3-10,24H,1-2H3,(H,21,22,23)
InChIKeyVZKXOFJJRFDWLJ-UHFFFAOYSA-N
XLogP4.08
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]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 3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile (CID 135925087) is 3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2ccnc(Nc3cccc(C#N)c3)n2)cc(C)c1O.
What is the InChIKey of 3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VZKXOFJJRFDWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-12-8-15(9-13(2)18(12)24)17-6-7-21-19(23-17)22-16-5-3-4-14(10-16)11-20/h3-10,24H,1-2H3,(H,21,22,23).
What are the key properties of 3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile?
3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 316.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-hydroxy-3,5-dimethylphenyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 135925087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).