3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile

C15H16N4 — CID 71030809

IUPAC3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile
SMILESCc1ncc(C)c(Nc2ccc(CCC#N)cc2)n1
InChIInChI=1S/C15H16N4/c1-11-10-17-12(2)18-15(11)19-14-7-5-13(6-8-14)4-3-9-16/h5-8,10H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyQRZZEKBARHCCJN-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.29
Rot. Bonds4

About 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile

3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile (PubChem CID 71030809) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile
PubChem CID71030809
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile
SMILESCc1ncc(C)c(Nc2ccc(CCC#N)cc2)n1
InChIInChI=1S/C15H16N4/c1-11-10-17-12(2)18-15(11)19-14-7-5-13(6-8-14)4-3-9-16/h5-8,10H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyQRZZEKBARHCCJN-UHFFFAOYSA-N
XLogP3.29
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile 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-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile?
The IUPAC name of 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile (CID 71030809) is 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile is Cc1ncc(C)c(Nc2ccc(CCC#N)cc2)n1.
What is the InChIKey of 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile?
The InChIKey is QRZZEKBARHCCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c1-11-10-17-12(2)18-15(11)19-14-7-5-13(6-8-14)4-3-9-16/h5-8,10H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile?
3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile has a molecular weight of 252.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile is sourced from PubChem (CID 71030809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).